2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-9,11-dien-5-yl benzoate

• ChemBase ID: 85827
• Molecular Formular: C34H48O2
• Molecular Mass: 488.74372
• Monoisotopic Mass: 488.36543078
• SMILES: O(C1CC2CC=C3C4=CCC(C4(CCC3C2(CC1)C)C)C(CCCC(C)C)C)C(=O)c1ccccc1
• Canonical SMILES: CC(CCCC(C1CC=C2C1(C)CCC1C2=CCC2C1(C)CCC(C2)OC(=O)c1ccccc1)C)C
• InChI: InChI=1S/C34H48O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-13,15,17,23-24,26-27,29,31H,9-11,14,16,18-22H2,1-5H3
• InChIKey: GYUGTSINMCTVDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-9,11-dien-5-yl benzoate
• IUPAC Traditional name: 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-9,11-dien-5-yl benzoate
• Synonyms: 17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,5,6,9,10,11,12,13,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl benzoate

Database IDs

• CAS Number: 20748-22-5
• MDL Number: MFCD00276600
• PubChem SID: 162072943
• PubChem CID: 2738131

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.202609
• LogD (pH = 7.4): 9.202609
• Log P: 9.202609
• Molar Refractivity: 151.2885 cm^3
• Polarizability: 59.29729 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false