1-[(1S,2S,4S,5S,7S,10R,11S,13S,15S)-5-(acetyloxy)-2,15-dimethyl-14-oxo-4-(piperidin-1-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl]-1-methylpiperidin-1-ium bromide

• ChemBase ID: 172130
• Molecular Formular: C32H53BrN2O3
• Molecular Mass: 593.67882
• Monoisotopic Mass: 592.32395557
• 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(=O)[C@H](C2)[N+]1(CCCCC1)C)C)C)OC(=O)C)N1CCCCC1
• Canonical SMILES: CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N1CCCCC1)C)CC[C@]1([C@H]3C[C@@H](C1=O)[N+]1(C)CCCCC1)C.[Br-]
• InChI: InChI=1S/C32H53N2O3.BrH/c1-22(35)37-29-19-23-11-12-24-25(32(23,3)21-27(29)33-15-7-5-8-16-33)13-14-31(2)26(24)20-28(30(31)36)34(4)17-9-6-10-18-34;/h23-29H,5-21H2,1-4H3;1H/q+1;/p-1/t23-,24+,25-,26-,27-,28-,29-,31-,32-;/m0./s1
• InChIKey: NTJLDTOFIAZONV-IQHXKSSLSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,2S,4S,5S,7S,10R,11S,13S,15S)-5-(acetyloxy)-2,15-dimethyl-14-oxo-4-(piperidin-1-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-13-yl]-1-methylpiperidin-1-ium bromide
• IUPAC Traditional name: 1-[(1S,2S,4S,5S,7S,10R,11S,13S,15S)-5-(acetyloxy)-2,15-dimethyl-14-oxo-4-(piperidin-1-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-13-yl]-1-methylpiperidin-1-ium bromide
• Synonyms: 1-[(2β,3α,5α,16β)-3-(Acetyloxy)-17-oxo-2-(1-piperidinyl)androstan-16-yl]-1-methylpiperidinium Bromide; 17-Keto Vecuronium Bromide

Database IDs

• CAS Number: 50587-93-4
• PubChem SID: 164228040
• PubChem CID: 57369715

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9548781
• LogD (pH = 7.4): -0.33736157
• Log P: 1.2183292
• Molar Refractivity: 159.4653 cm^3
• Polarizability: 59.121635 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - K315800

Vecuronium bromide analog.