(1R,2S,7S,10R,11S,14R,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

• ChemBase ID: 170506
• Molecular Formular: C18H28O2
• Molecular Mass: 276.41372
• Monoisotopic Mass: 276.20893014
• SMILES: C1CC(=O)C[C@H]2[C@H]1[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@@H](CC2)O)C
• Canonical SMILES: O=C1CC[C@H]2[C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2O)C
• InChI: InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-17,20H,2-10H2,1H3/t11-,13-,14+,15+,16-,17+,18-/m0/s1
• InChIKey: RHVBIEJVJWNXBU-PUQYTDRFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,7S,10R,11S,14R,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• IUPAC Traditional name: (1R,2S,7S,10R,11S,14R,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• Synonyms: 5α,10α-Estran-17α-ol-3-one; 17α-Hydroxy-5α,10α-estran-3-one

Database IDs

• CAS Number: 22786-93-2
• PubChem SID: 164226416
• PubChem CID: 71749000

CALCULATED PROPERTIES

• Acid pKa: 19.377705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1112103
• LogD (pH = 7.4): 3.1112106
• Log P: 3.1112106
• Molar Refractivity: 79.128 cm^3
• Polarizability: 31.657364 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off-White Solid