(10S,14R,17R)-9-acetyl-10,14-dimethylpentacyclo[11.8.0.02,10.04,9.014,19]henicosa-6,19-dien-17-yl acetate

• ChemBase ID: 182593
• Molecular Formular: C27H38O3
• Molecular Mass: 410.58882
• Monoisotopic Mass: 410.28209508
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@H](OC(=O)C)CC4)C)CC2)CC2C1(C(=O)C)CC=CC2)C
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC3C2(CC=CC3)C(=O)C)C)C1)C
• InChI: InChI=1S/C27H38O3/c1-17(28)27-12-6-5-7-20(27)16-24-22-9-8-19-15-21(30-18(2)29)10-13-25(19,3)23(22)11-14-26(24,27)4/h5-6,8,20-24H,7,9-16H2,1-4H3/t20?,21-,22?,23?,24?,25+,26+,27?/m1/s1
• InChIKey: XGZQDBRFMPJPBO-YSNDJPEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S,14R,17R)-9-acetyl-10,14-dimethylpentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^4,^1^9]henicosa-6,19-dien-17-yl acetate
• IUPAC Traditional name: (10S,14R,17R)-9-acetyl-10,14-dimethylpentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^4,^1^9]henicosa-6,19-dien-17-yl acetate

Database IDs

• PubChem SID: 164238503
• PubChem CID: 16395482

CALCULATED PROPERTIES

• Acid pKa: 19.151243
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.929007
• LogD (pH = 7.4): 4.929007
• Log P: 4.929007
• Molar Refractivity: 120.4742 cm^3
• Polarizability: 47.170513 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds