(15S)-5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one

• ChemBase ID: 119084
• Molecular Formular: C18H22O2
• Molecular Mass: 270.36608
• Monoisotopic Mass: 270.16197994
• SMILES: [C@@]12(C(C3C(c4c(CC3)cc(cc4)O)CC2)CCC1=O)C
• Canonical SMILES: Oc1ccc2c(c1)CCC1C2CC[C@]2(C1CCC2=O)C
• InChI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14?,15?,16?,18-/m0/s1
• InChIKey: DNXHEGUUPJUMQT-GUZDXLFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-one
• IUPAC Traditional name: (15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-one
• Synonyms: (13S)-3-hydroxy-13-methyl-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthren-17(14H)-one; (15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one

Database IDs

• MDL Number: MFCD09025556
• PubChem SID: 162107287
• PubChem CID: 6710658

CALCULATED PROPERTIES

• Acid pKa: 10.326958
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3090224
• LogD (pH = 7.4): 4.3085184
• Log P: 4.309029
• Molar Refractivity: 79.0824 cm^3
• Polarizability: 30.7614 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 276°C
• Hydrophobicity(logP): 3.382

Product Information

• Purity: 95%