3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.01,13.04,8]tetradecan-13-yl]propanoic acid

• ChemBase ID: 305635
• Molecular Formular: C32H52O2
• Molecular Mass: 468.75408
• Monoisotopic Mass: 468.3967309
• SMILES: C(C[C@@]12[C@H](C(=C)C)CC[C@@H]3[C@]1(CC[C@]1([C@]3(CC[C@@H]1[C@@H](CCC(CC)C(=C)C)C)C)C)C2)C(=O)O
• Canonical SMILES: CCC(C(=C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@H]([C@]3(C1)CCC(=O)O)C(=C)C)C)C
• InChI: InChI=1S/C32H52O2/c1-9-24(21(2)3)11-10-23(6)26-14-16-30(8)27-13-12-25(22(4)5)31(17-15-28(33)34)20-32(27,31)19-18-29(26,30)7/h23-27H,2,4,9-20H2,1,3,5-8H3,(H,33,34)/t23-,24?,25+,26-,27+,29-,30+,31-,32+/m1/s1
• InChIKey: OGKQMLIZSNGECS-OFFVOVRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0^1,^1^3.0^4,^8]tetradecan-13-yl]propanoic acid
• IUPAC Traditional name: 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0^1,^1^3.0^4,^8]tetradecan-13-yl]propanoic acid
• Synonyms: 24-Ethyl-3,4-secocycloarta- 4(28),25-dien-3-oic acid; BBP02195

CALCULATED PROPERTIES

• Acid pKa: 4.872718
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.7896347
• LogD (pH = 7.4): 6.020979
• Log P: 8.508355
• Molar Refractivity: 141.9658 cm^3
• Polarizability: 56.819016 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder