(1S,2S,5S,7S,10R,11S,15S)-14-[(1Z)-1-(hydroxyimino)ethyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-13-en-5-yl acetate

• ChemBase ID: 119272
• Molecular Formular: C23H35NO3
• Molecular Mass: 373.5289
• Monoisotopic Mass: 373.26169399
• SMILES: [C@]12(C(=CC[C@H]1[C@H]1[C@@H]([C@@]3([C@H](C[C@@H](OC(=O)C)CC3)CC1)C)CC2)/C(=N\O)/C)C
• Canonical SMILES: O/N=C(\C1=CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)OC(=O)C)/C
• InChI: InChI=1S/C23H35NO3/c1-14(24-26)19-7-8-20-18-6-5-16-13-17(27-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h7,16-18,20-21,26H,5-6,8-13H2,1-4H3/b24-14-/t16-,17-,18-,20-,21-,22-,23+/m0/s1
• InChIKey: RXZQACCASWKYSX-UIKVSBDLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,7S,10R,11S,15S)-14-[(1Z)-1-(hydroxyimino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-5-yl acetate
• IUPAC Traditional name: (1S,2S,5S,7S,10R,11S,15S)-14-[(1Z)-1-(hydroxyimino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-5-yl acetate
• Synonyms: (3S,5S,8R,9S,10S,13S,14S)-17-((Z)-1-(hydroxyimino)ethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate

Database IDs

• PubChem SID: 162107796
• PubChem CID: 7659263

CALCULATED PROPERTIES

• Acid pKa: 11.340191
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.285496
• LogD (pH = 7.4): 4.287846
• Log P: 4.287931
• Molar Refractivity: 106.7558 cm^3
• Polarizability: 42.1167 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true