2-[(1S,5R,6S,10S,11R,14R,15R)-1,6,10,15-tetramethyl-5-(2-methyl-1-oxopropan-2-yl)-14-(propan-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-2(7)-en-6-yl]acetic acid

• ChemBase ID: 304039
• Molecular Formular: C30H48O3
• Molecular Mass: 456.70032
• Monoisotopic Mass: 456.3603454
• SMILES: C([C@H]1[C@](CC(=O)O)(C2=C(CC1)[C@@]1([C@@](CC2)([C@H]2[C@@](CC1)(C)[C@H](CC2)C(C)C)C)C)C)(C)(C)C=O
• Canonical SMILES: O=CC([C@@H]1CCC2=C([C@@]1(C)CC(=O)O)CC[C@@]1([C@]2(C)CC[C@]2([C@H]1CC[C@@H]2C(C)C)C)C)(C)C
• InChI: InChI=1S/C30H48O3/c1-19(2)20-9-12-24-27(20,5)15-16-29(7)22-10-11-23(26(3,4)18-31)28(6,17-25(32)33)21(22)13-14-30(24,29)8/h18-20,23-24H,9-17H2,1-8H3,(H,32,33)/t20-,23+,24-,27-,28-,29-,30+/m1/s1
• InChIKey: WODHWLGTVYKRQF-PWWKQHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R,6S,10S,11R,14R,15R)-1,6,10,15-tetramethyl-5-(2-methyl-1-oxopropan-2-yl)-14-(propan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-2(7)-en-6-yl]acetic acid
• IUPAC Traditional name: [(1S,5R,6S,10S,11R,14R,15R)-14-isopropyl-1,6,10,15-tetramethyl-5-(2-methyl-1-oxopropan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-2(7)-en-6-yl]acetic acid
• Synonyms: Alstonic acid A

Database IDs

• CAS Number: 1159579-44-8

CALCULATED PROPERTIES

• Acid pKa: 4.633963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.833302
• LogD (pH = 7.4): 4.0561266
• Log P: 6.7538266
• Molar Refractivity: 134.4581 cm^3
• Polarizability: 53.41524 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Cryst.