(2R,7R,15R)-7-chloro-14-(5,5-diphenylpent-4-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate

• ChemBase ID: 182258
• Molecular Formular: C38H49ClO2
• Molecular Mass: 573.24746
• Monoisotopic Mass: 572.34210849
• SMILES: [C@@]12(C(C3C([C@@]4([C@](CC(OC(=O)C)CC4)(CC3)Cl)C)CC2)CCC1C(C/C=C(\c1ccccc1)/c1ccccc1)C)C
• Canonical SMILES: CC(=O)OC1CC[C@]2([C@@](C1)(Cl)CCC1C2CC[C@]2(C1CCC2C(C/C=C(\c1ccccc1)/c1ccccc1)C)C)C
• InChI: InChI=1S/C38H49ClO2/c1-26(15-16-31(28-11-7-5-8-12-28)29-13-9-6-10-14-29)33-17-18-34-32-20-24-38(39)25-30(41-27(2)40)19-23-37(38,4)35(32)21-22-36(33,34)3/h5-14,16,26,30,32-35H,15,17-25H2,1-4H3/t26?,30?,32?,33?,34?,35?,36-,37-,38-/m1/s1
• InChIKey: KHGHQEBXHOWWHZ-BRLCOHJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,7R,15R)-7-chloro-14-(5,5-diphenylpent-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: (2R,7R,15R)-7-chloro-14-(5,5-diphenylpent-4-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate

Database IDs

• PubChem SID: 164238168
• PubChem CID: 16395399

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.638285
• LogD (pH = 7.4): 9.638285
• Log P: 9.638285
• Molar Refractivity: 179.0682 cm^3
• Polarizability: 67.33495 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds