Spectinomycin dihydrochloride pentahydrate
An aminocyclitol antibiotic used primarily for the treatment of susceptible Neisseria gonorrhoeae infections. Spectinomycin inhibits bacterial protein synthesis by binding to the 30S ribosomal subunit and interfering with translation. The dihydrochloride pentahydrate form is water-soluble and has been used in injectable pharmaceutical formulations. Spectinomycin is also widely used as a selective antibiotic in microbiological and molecular biology research
CAS Number: 22189-32-8
Molecular Mass: 495.3 g/mol
Formula: C14H36Cl2N2O12
Smiles: CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O.Cl.Cl.O.O.O.O.O
Synonymes:
Spectinomycin dihydrochloride pentahydrate, Spectinomycin hydrochloride, Spectinomycin HCl, Spectinomycin hydrochloride hydrate, Espectinomicina dihydrochloride pentahydrate, Spectogard, U-18,409AE, Actinospectacin dihydrochloride pentahydrate, Spectinomycin hcl pentahydrate, HWT06H303Z, SPECTINOMYCIN HYDROCHLORIDE PENTAHYDRATE, U-18409AE, NSC-757319, Spectinomycini hydrochloridum, CHEBI:9217, Spectam Tablets, PROSPEC Injectable, NSC248616, RefChem:57027, Spectinomycin Oral Liquid, magnesium, 2-hydroxybenzoate, Spectinomycin Tablet and Injection, (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-Trihydroxy-2-methyl-6,8-bis(methylamino)-2,3,4a,5a,6,7,8,9,9a,10a-decahydro-4H-pyrano(2,3-b)(1,4)benzodioxin-4-one dihydrochloride pentahydrate, 4H-Pyrano(2,3-b)(1,4)benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, Dihydrochloride,(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-, 22189-32-8, Trobicin, Spectam, MFCD00150886, U 18,400AE, (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-benzo[b]pyrano[2,3-e][1,4]dioxin-4-one dihydrochloride pentahydrate, SPECTINOMYCIN PENTAHYDRATE DIHYDROCHLORIDE, 4H-Pyrano[2,3-b][1,4]benzodioxin-4-one,decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-,dihydrochloride, pentahydrate,[2R-(2a,4ab,5ab,6b,7b,8b,9a,9aa,10ab)]-, M 141, 4H-Pyrano(2,3-b)(1,4)benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, dihydrochloride, pentahydrate, Decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-4H-pyrano(2,3-b)(1,4)benzodioxin-4-one dihydrochloride pentahydrate, Togamycin dihydrochloride pentahydrate, UNII-HWT06H303Z, Trobicin (TN), Spectinomycin (hydrochloride hydrate), Spectinomycin HCl hydrate, Spectinomycin, dihydrochloride, pentahydrate, C14H36Cl2N2O12, Decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-4H-pyrano[2,3-b][1,4]benzodioxin-4-one dihydrochloride pentahydrate, 22189-32-8 (HCl hydrate), Spectinomycin hydrochloride [USAN:USP:JAN], SCHEMBL178082, Spectinomycin hydrochloride CRS, MSK7701A, orb1310291, orb3025091, CHEMBL3989571, DTXSID90944843, DCHJOVNPPSBWHK-UXXUFHFZSA-N, Spectinomycin hydrochloride (USP), MSK7701A-100M, MSK7701A-1000M, EBC-15031, s5417, T0788L, AKOS008145409, AS61455, DS-7849, NSC 757319, Spectinomycin for system suitability CRS, SPECTINOMYCIN HYDROCHLORIDE [USAN], SPECTINOMYCIN HYDROCHLORIDE [VANDF], SPECTINOMYCIN HYDROCHLORIDE [USP-RS], Spectinomycin hydrochloride hydrate (JP17), Trobicin, Spectinomycin hydrochloride hydrate, D00869, SPECTINOMYCIN HYDROCHLORIDE [ORANGE BOOK], SPECTINOMYCIN HYDROCHLORIDE HYDRATE [JAN], SPECTINOMYCIN HYDROCHLORIDE [USP IMPURITY], SPECTINOMYCIN HYDROCHLORIDE [USP MONOGRAPH], SPECTINOMYCINI HYDROCHLORIDUM [WHO-IP LATIN], Q27108318, SPECTINOMYCIN DIHYDROCHLORIDE PENTAHYDRATE [MI], SPECTINOMYCIN HYDROCHLORIDE PENTAHYDRATE [WHO-DD], Z608353996, Spectinomycin dihydrochloride pentahydrate, >=98.0% (AT), SPECTINOMYCIN HYDROCHLORIDE PENTAHYDRATE [GREEN BOOK], SPECTINOMYCIN DIHYDROCHLORIDE PENTAHYDRATE [EP IMPURITY], SPECTINOMYCIN DIHYDROCHLORIDE PENTAHYDRATE [EP MONOGRAPH], SPECTINOMYCIN DIHYDROCHLORIDE PENTAHYDRATE [GREEN BOOK], Spectinomycin dihydrochloride pentahydrate, Cell Culture Grade, Spectinomycin dihydrochloride pentahydrate, powder, gamma-irradiated, Spectinomycin hydrochloride hydrate Solution in Methanol, 1000ug/mL, Spectinomycin hydrochloride hydrate Solution in Methanol, 100ug/mL, Spectinomycin dihydrochloride pentahydrate, potency: >=603 mug per mg, Spectinomycin dihydrochloride pentahydrate, powder, BioReagent, suitable for cell culture, Spectinomycin dihydrochloride pentahydrate, VETRANAL(TM), analytical standard, Spectinomycin hydrochloride, United States Pharmacopeia (USP) Reference Standard, (1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one, pentahydrate, dihydrochloride, (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-benzo[b]pyrano[2,3-e][1,4]dioxin-4-onedihydrochloridepentahydrate, (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one dihydrochloride pentahydrate, (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one dihydrochloride--water (1/5), (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-Trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one hydrochloride hydrate, (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-Trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one--hydrogen chloride--water (1/2/5), (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)octahydro-2H-benzo[b]pyrano[2,3-e][1,4]dioxin-4(3H)-one dihydrochloride pentahydrate, (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-N,N',2-trimethyl-4-oxodecahydro-2H-pyrano[2,3-b][1,4]benzodioxine-6,8-diaminium dichloride--water (1/5), (2R-(2.ALPHA.,4A.BETA.,5A.BETA.,6.BETA.,7.BETA.,8.BETA.,9.ALPHA.,9A.ALPHA.,10A.BETA.))-DECAHYDRO-4A,7,9-TRIHYDROXY-2-METHYL-6,8-BIS(METHYLAMINO)-4H-PYRANO(2,3-B)(1,4)BENZODIOXIN-4-ONE DIHYDROCHLORIDE PENTAHYDRATE, 4H-PYRANO(2,3-B)(1,4)BENZODIOXIN-4-ONE, DECAHYDRO-4A,7,9-TRIHYDROXY-2-METHYL-6,8-BIS(METHYLAMINO)-, HYDROCHLORIDE, HYDRATE (1:2:5), (2R,4AR,5AR,6S,7S,8R,9S,9AR,10AS)-
Bioactivity: Aminocyclitol antibiotic; bacterial 30S ribosomal subunit inhibitor
Solubility in Different Solvents
| Solvent | Temperature [K] | Crystal form | Solubility [mg/mL] | Reference |
|---|---|---|---|---|
| 1-Propanol | 278.15 | - | 6.6 | [32] |
| 1-Propanol | 283.15 | - | 8.375 | [32] |
| 1-Propanol | 288.15 | - | 10.47 | [32] |
| 1-Propanol | 293.15 | - | 14.53 | [32] |
| 1-Propanol | 298.15 | - | 17.8 | [32] |
| 1-Propanol | 303.15 | - | 22.11 | [32] |
| 1-Propanol | 308.15 | - | 24.42 | [32] |
| 1-Propanol | 313.15 | - | 29.14 | [32] |
| 1-Propanol | 318.15 | - | 34.46 | [32] |
| Ethanol | 278.15 | - | 29.61 | [32] |
| Ethanol | 283.15 | - | 35.48 | [32] |
| Ethanol | 288.15 | - | 37.95 | [32] |
| Ethanol | 293.15 | - | 41.28 | [32] |
| Ethanol | 298.15 | - | 46.27 | [32] |
| Ethanol | 303.15 | - | 53.14 | [32] |
| Ethanol | 308.15 | - | 55.8 | [32] |
| Ethanol | 313.15 | - | 61.72 | [32] |
| Ethanol | 318.15 | - | 67.15 | [32] |
| Isopropanol | 278.15 | - | 2.04 | [32] |
| Isopropanol | 283.15 | - | 2.6 | [32] |
| Isopropanol | 288.15 | - | 3.32 | [32] |
| Isopropanol | 293.15 | - | 4.28 | [32] |
| Isopropanol | 298.15 | - | 4.77 | [32] |
| Isopropanol | 303.15 | - | 5.51 | [32] |
| Isopropanol | 308.15 | - | 6.439 | [32] |
| Isopropanol | 313.15 | - | 7.226 | [32] |
| Isopropanol | 318.15 | - | 8.257 | [32] |
| Methanol | 278.15 | - | 124.2 | [32] |
| Methanol | 283.15 | - | 172.9 | [32] |
| Methanol | 288.15 | - | 232.0 | [32] |
| Methanol | 293.15 | - | 282.2 | [32] |
| Methanol | 298.15 | - | 402.2 | [32] |
| Methanol | 303.15 | - | 483.4 | [32] |
| Methanol | 308.15 | - | 551.7 | [32] |
| Methanol | 313.15 | - | 670.0 | [32] |
| Methanol | 318.15 | - | 796.5 | [32] |
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 1242.8941 |
| PMI2 | 2817.0709 |
| PMI3 | 3430.4871 |
| NPR1 | 0.3623 |
| NPR2 | 0.8212 |
| RadiusOfGyration | 2.7497 |
| InertialShapeFactor | 0.0007 |
| Eccentricity | 0.9321 |
| Asphericity | 0.2723 |
| SpherocityIndex | 0.3071 |
| PBF | 0.7344 |