(7R)-7,8-dichloro-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl acetate

• ChemBase ID: 83675
• Molecular Formular: C29H48Cl2O2
• Molecular Mass: 499.59622
• Monoisotopic Mass: 498.30313614
• SMILES: Cl[C@]12C(C3C(C4CCC(C4(CC3)C)C(CCCC(C)C)C)CC1Cl)(CCC(C2)OC(=O)C)C
• Canonical SMILES: CC(CCCC(C1CCC2C1(C)CCC1C2CC([C@@]2(C1(C)CCC(C2)OC(=O)C)Cl)Cl)C)C
• InChI: InChI=1S/C29H48Cl2O2/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(30)29(31)17-21(33-20(4)32)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,21-26H,7-17H2,1-6H3/t19?,21?,22?,23?,24?,25?,26?,27?,28?,29-/m0/s1
• InChIKey: JFNJWGVLTHTDCN-VYROWSFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7R)-7,8-dichloro-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl acetate
• IUPAC Traditional name: (7R)-7,8-dichloro-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl acetate
• Synonyms: 5,6-dichloro-17-(1,5-dimethylhexyl)-10,13-dimethylperhydrocyclopenta[a]phenanthren-3-yl acetate

Database IDs

• MDL Number: MFCD00178586
• PubChem SID: 162070792
• PubChem CID: 2780716

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.36178
• LogD (pH = 7.4): 8.36178
• Log P: 8.36178
• Molar Refractivity: 137.866 cm^3
• Polarizability: 55.62416 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false