(2S,7R,13E,15S)-2,15-dimethyl-13-[(4-methylphenyl)methylidene]tetracyclo[8.7.0.02,7.011,15]heptadecan-14-one

• ChemBase ID: 191632
• Molecular Formular: C27H36O
• Molecular Mass: 376.57414
• Monoisotopic Mass: 376.27661577
• SMILES: [C@@]12(C(C3C([C@@]4([C@@H](CC3)CCCC4)C)CC2)C/C(=C\c2ccc(cc2)C)/C1=O)C
• Canonical SMILES: Cc1ccc(cc1)/C=C/1\CC2[C@](C1=O)(C)CCC1C2CC[C@@H]2[C@]1(C)CCCC2
• InChI: InChI=1S/C27H36O/c1-18-7-9-19(10-8-18)16-20-17-24-22-12-11-21-6-4-5-14-26(21,2)23(22)13-15-27(24,3)25(20)28/h7-10,16,21-24H,4-6,11-15,17H2,1-3H3/b20-16+/t21-,22?,23?,24?,26+,27+/m1/s1
• InChIKey: DZQWNCYAOSAXOV-JMCJINPWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,7R,13E,15S)-2,15-dimethyl-13-[(4-methylphenyl)methylidene]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-one
• IUPAC Traditional name: (2S,7R,13E,15S)-2,15-dimethyl-13-[(4-methylphenyl)methylidene]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-one

Database IDs

• PubChem SID: 164247542
• PubChem CID: 16397697

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.721871
• LogD (pH = 7.4): 7.721871
• Log P: 7.721871
• Molar Refractivity: 117.327 cm^3
• Polarizability: 45.975975 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds