(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecane-2-carbonitrile

• ChemBase ID: 185403
• Molecular Formular: C23H31NO5
• Molecular Mass: 401.49594
• Monoisotopic Mass: 401.2202231
• SMILES: [C@@]12([C@@](C[C@H](CC2)O)(CC[C@H]2[C@@]3([C@@]([C@@H](C4=CC(=O)OC4)CC3)(CC[C@H]12)C)O)O)C#N
• Canonical SMILES: N#C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O
• InChI: InChI=1S/C23H31NO5/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1
• InChIKey: BAOMKOXOVLCSLQ-HZXDTFASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbonitrile
• IUPAC Traditional name: (1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbonitrile

Database IDs

• PubChem SID: 164241313
• PubChem CID: 11873042

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.182636
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0759848
• LogD (pH = 7.4): 0.6625525
• Log P: 1.0849023
• Molar Refractivity: 105.8216 cm^3
• Polarizability: 41.719097 Å^3
• Polar Surface Area: 110.78 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds