(2S,5R,15R,16S)-5-(acetyloxy)-14-(5,5-diphenylpent-4-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-16-yl acetate

• ChemBase ID: 166744
• Molecular Formular: C40H52O4
• Molecular Mass: 596.83848
• Monoisotopic Mass: 596.38656014
• SMILES: C1[C@H](CC2[C@](C1)(C1C(CC2)C2[C@]([C@H](C1)OC(=O)C)(C(CC2)C(C/C=C(/c1ccccc1)\c1ccccc1)C)C)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1CC2C(C3[C@@]1(C)C(CC3)C(C/C=C(/c1ccccc1)\c1ccccc1)C)CCC1[C@]2(C)CC[C@H](C1)OC(=O)C
• InChI: InChI=1S/C40H52O4/c1-26(16-18-33(29-12-8-6-9-13-29)30-14-10-7-11-15-30)35-20-21-36-34-19-17-31-24-32(43-27(2)41)22-23-39(31,4)37(34)25-38(40(35,36)5)44-28(3)42/h6-15,18,26,31-32,34-38H,16-17,19-25H2,1-5H3/t26?,31?,32-,34?,35?,36?,37?,38+,39+,40-/m1/s1
• InChIKey: PXGXVJQZVLXWGR-WULBJKFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5R,15R,16S)-5-(acetyloxy)-14-(5,5-diphenylpent-4-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-16-yl acetate
• IUPAC Traditional name: (2S,5R,15R,16S)-5-(acetyloxy)-14-(5,5-diphenylpent-4-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-16-yl acetate
• Synonyms: (3α,5β,12α)-24,24-Diphenyl-chol-23-ene-3,12-diol; NSC 82872; 3,12-Diacetoxy-bis-nor-cholanyldiphenylethylene

Database IDs

• CAS Number: 53608-88-1
• PubChem SID: 162260877
• PubChem CID: 46781222

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.726101
• LogD (pH = 7.4): 8.726101
• Log P: 8.726101
• Molar Refractivity: 185.1997 cm^3
• Polarizability: 69.95845 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Crystalline Solid
• Melting Point: 156-158°C