(2S)-6-methyl-2-[(1R,2R,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-9-en-14-yl]hept-5-enoic acid

• ChemBase ID: 305824
• Molecular Formular: C30H46O3
• Molecular Mass: 454.68444
• Monoisotopic Mass: 454.34469533
• SMILES: [C@H]12[C@]([C@@H]3C(=CC1)[C@@]1([C@](CC3)(C)[C@@H](CC1)[C@@H](C(=O)O)CCC=C(C)C)C)(C)CCC(=O)C2(C)C
• Canonical SMILES: CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C(=O)O)C
• InChI: InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,11,20-22,24H,8,10,12-18H2,1-7H3,(H,32,33)/t20-,21-,22-,24-,28+,29-,30+/m0/s1
• InChIKey: PYHNHGARAGBCRY-ZYHXIRFQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-methyl-2-[(1R,2R,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-14-yl]hept-5-enoic acid
• IUPAC Traditional name: (2S)-6-methyl-2-[(1R,2R,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-14-yl]hept-5-enoic acid
• Synonyms: 3-Oxotirucalla-7,24-dien-21-oic acid

Database IDs

• CAS Number: 82464-35-5

CALCULATED PROPERTIES

• Acid pKa: 4.851683
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.513793
• LogD (pH = 7.4): 4.7431803
• Log P: 7.2495832
• Molar Refractivity: 135.6803 cm^3
• Polarizability: 53.17636 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder