3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5R)-6-ethoxy-5-hydroxy-6-methylheptan-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: 305678
• Molecular Formular: C32H54O4
• Molecular Mass: 502.76876
• Monoisotopic Mass: 502.40221021
• SMILES: [C@]12([C@@H](CC[C@@H]3[C@]1(CC[C@]1([C@]3(CC[C@@H]1[C@H](C)CC[C@H](C(C)(C)OCC)O)C)C)C2)C(=C)C)CCC(=O)O
• Canonical SMILES: CCOC([C@@H](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)O)(C)C
• InChI: InChI=1S/C32H54O4/c1-9-36-28(5,6)26(33)13-10-22(4)24-14-16-30(8)25-12-11-23(21(2)3)31(17-15-27(34)35)20-32(25,31)19-18-29(24,30)7/h22-26,33H,2,9-20H2,1,3-8H3,(H,34,35)/t22-,23+,24-,25+,26-,29-,30+,31-,32+/m1/s1
• InChIKey: IQQNSSDUFPOQHU-ILEFKJLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5R)-6-ethoxy-5-hydroxy-6-methylheptan-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,5R)-6-ethoxy-5-hydroxy-6-methylheptan-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: BBP02252

CALCULATED PROPERTIES

• Acid pKa: 4.872718
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.859609
• LogD (pH = 7.4): 4.0909534
• Log P: 6.578329
• Molar Refractivity: 145.7361 cm^3
• Polarizability: 58.332714 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder