(10R,14R,15S)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-5,14-diol

• ChemBase ID: 119539
• Molecular Formular: C18H24O2
• Molecular Mass: 272.38196
• Monoisotopic Mass: 272.17763001
• SMILES: [C@]12(C([C@H]3C(c4c(CC3)cc(cc4)O)CC1)CC[C@H]2O)C
• Canonical SMILES: Oc1ccc2c(c1)CC[C@@H]1C2CC[C@]2(C1CC[C@H]2O)C
• InChI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15-,16?,17-,18+/m1/s1
• InChIKey: VOXZDWNPVJITMN-GNBAHCQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10R,14R,15S)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-triene-5,14-diol
• IUPAC Traditional name: (10R,14R,15S)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-triene-5,14-diol
• Synonyms: (8R,13S,17R)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

Database IDs

• PubChem SID: 162107654
• PubChem CID: 9795489

CALCULATED PROPERTIES

• Acid pKa: 10.327061
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7454948
• LogD (pH = 7.4): 3.7449908
• Log P: 3.7455013
• Molar Refractivity: 79.9047 cm^3
• Polarizability: 31.30958 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds