(1S,2R,5S,7R,10S,11S,14R,15R)-7-chloro-14-[(2R,4E)-6,6-diphenylhex-4-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate

• ChemBase ID: 119269
• Molecular Formular: C39H51ClO2
• Molecular Mass: 587.27404
• Monoisotopic Mass: 586.35775855
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@](C[C@@H](OC(=O)C)CC4)(CC3)Cl)C)CC2)CC[C@@H]1[C@@H](C/C=C/C(c1ccccc1)c1ccccc1)C)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2([C@@](C1)(Cl)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](C/C=C/C(c1ccccc1)c1ccccc1)C)C)C
• InChI: InChI=1S/C39H51ClO2/c1-27(12-11-17-32(29-13-7-5-8-14-29)30-15-9-6-10-16-30)34-18-19-35-33-21-25-39(40)26-31(42-28(2)41)20-24-38(39,4)36(33)22-23-37(34,35)3/h5-11,13-17,27,31-36H,12,18-26H2,1-4H3/b17-11+/t27-,31+,33+,34-,35+,36+,37-,38-,39-/m1/s1
• InChIKey: FTPLWMDOJRBRRP-SFLXCYDQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,7R,10S,11S,14R,15R)-7-chloro-14-[(2R,4E)-6,6-diphenylhex-4-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• IUPAC Traditional name: (1S,2R,5S,7R,10S,11S,14R,15R)-7-chloro-14-[(2R,4E)-6,6-diphenylhex-4-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• Synonyms: (3S,5R,8S,9S,10R,13R,14S,17R)-5-chloro-17-((R,E)-6,6-diphenylhex-4-en-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate

Database IDs

• PubChem SID: 162108052
• PubChem CID: 11887361

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.987779
• LogD (pH = 7.4): 9.987779
• Log P: 9.987779
• Molar Refractivity: 174.7601 cm^3
• Polarizability: 69.10955 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false