(2R,10R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 119555
• Molecular Formular: C20H30O2
• Molecular Mass: 302.451
• Monoisotopic Mass: 302.2245802
• SMILES: [C@@]12(C(=CC(=O)CC2)CC[C@@H]2C1CC[C@]1(C2CC[C@@]1(O)C)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1C2CC[C@]2(C1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16?,17?,18+,19+,20+/m1/s1
• InChIKey: GCKMFJBGXUYNAG-FSFBDPGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,10R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (2R,10R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• Synonyms: (8R,10R,13S,17S)-17-hydroxy-10,13,17-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one

Database IDs

• PubChem SID: 162107830
• PubChem CID: 6711782

CALCULATED PROPERTIES

• Acid pKa: 19.086739
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6459997
• LogD (pH = 7.4): 3.646
• Log P: 3.646
• Molar Refractivity: 89.068 cm^3
• Polarizability: 35.103523 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