(2S,3S,7S,10R,14S,15S)-14-hydroxy-2,3,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

• ChemBase ID: 119605
• Molecular Formular: C20H32O2
• Molecular Mass: 304.46688
• Monoisotopic Mass: 304.24023026
• SMILES: [C@]12(C3[C@H](C4[C@](CC3)([C@H](CC4)O)C)CC[C@H]1CC(=O)C[C@@H]2C)C
• Canonical SMILES: O=C1C[C@H](C)[C@]2([C@H](C1)CC[C@@H]1C2CC[C@]2(C1CC[C@@H]2O)C)C
• InChI: InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16?,17?,18-,19-,20-/m0/s1
• InChIKey: UXYRZJKIQKRJCF-RAUIRILWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,7S,10R,14S,15S)-14-hydroxy-2,3,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• IUPAC Traditional name: (2S,3S,7S,10R,14S,15S)-14-hydroxy-2,3,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• Synonyms: (1S,5S,8R,10S,13S,17S)-17-hydroxy-1,10,13-trimethyltetradecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one

Database IDs

• PubChem SID: 162107691
• PubChem CID: 16394601

CALCULATED PROPERTIES

• Acid pKa: 19.377705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6982768
• LogD (pH = 7.4): 3.6982768
• Log P: 3.6982768
• Molar Refractivity: 88.1517 cm^3
• Polarizability: 35.343018 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds