(1S,10R,11S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 200164
• Molecular Formular: C18H26O2
• Molecular Mass: 274.39784
• Monoisotopic Mass: 274.19328007
• SMILES: [C@]12([C@H]([C@H]3[C@@H](C4C(=CC(=O)CC4)CC3)CC1)CCC2O)C
• Canonical SMILES: O=C1CCC2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2O)C
• InChI: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13?,14-,15-,16+,17?,18+/m1/s1
• InChIKey: NPAGDVCDWIYMMC-NORZTXRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: estr-4-en-3-one, 17β-hydroxy-

Database IDs

• PubChem SID: 164256074
• PubChem CID: 16399574

CALCULATED PROPERTIES

• Acid pKa: 19.27889
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.065376
• LogD (pH = 7.4): 3.0653763
• Log P: 3.0653763
• Molar Refractivity: 79.9547 cm^3
• Polarizability: 31.416986 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