4-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-14-(acetyloxy)-5-hydroxy-2,15-dimethyl-13-[1-(prop-2-en-1-yl)pyrrolidin-1-ium-1-yl]tetracyclo[8.7.0.02,7.011,15]heptadecan-4-yl]morpholin-4-ium-4-olate bromide

• ChemBase ID: 177587
• Molecular Formular: C32H53BrN2O5
• Molecular Mass: 625.67762
• Monoisotopic Mass: 624.31378481
• SMILES: [Br-].[C@H]1([C@H](C[C@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H]([C@H](C2)[N+]1(CCCC1)CC=C)OC(=O)C)C)C)O)[N+]1(CCOCC1)[O-]
• Canonical SMILES: C=CC[N+]1(CCCC1)[C@H]1C[C@@H]2[C@]([C@H]1OC(=O)C)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H]([C@H](C2)O)[N+]1([O-])CCOCC1.[Br-]
• InChI: InChI=1S/C32H53N2O5.BrH/c1-5-12-33(13-6-7-14-33)27-20-26-24-9-8-23-19-29(36)28(34(37)15-17-38-18-16-34)21-32(23,4)25(24)10-11-31(26,3)30(27)39-22(2)35;/h5,23-30,36H,1,6-21H2,2-4H3;1H/q+1;/p-1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-;/m0./s1
• InChIKey: LVPWPQUWQOUKSZ-FMCCZJBLSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-14-(acetyloxy)-5-hydroxy-2,15-dimethyl-13-[1-(prop-2-en-1-yl)pyrrolidin-1-ium-1-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-4-yl]morpholin-4-ium-4-olate bromide
• IUPAC Traditional name: 4-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-14-(acetyloxy)-5-hydroxy-2,15-dimethyl-13-[1-(prop-2-en-1-yl)pyrrolidin-1-ium-1-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-4-yl]morpholin-4-ium-4-olate bromide
• Synonyms: 1-[(2β,3α,5α,16β,17β)-17-(Acetyloxy)-3-hydroxy-2-(4-morpholinyl)androstan-16-yl]-1-(2-propenyl)pyrrolidinium Bromide N-Oxide; Rocuronium Bromide N-Oxide

Database IDs

• PubChem SID: 164233497
• PubChem CID: 71752094

CALCULATED PROPERTIES

• Acid pKa: 13.97649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.455597
• LogD (pH = 7.4): -1.4555947
• Log P: -1.4555969
• Molar Refractivity: 163.696 cm^3
• Polarizability: 60.258045 Å^3
• Polar Surface Area: 82.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - R639510

Aminosteroid, competitive neuromuscular blocker.