(1R,10S,14R)-9-acetyl-10,14,20-trimethylpentacyclo[11.8.0.02,10.04,9.014,19]henicos-18-en-17-one

• ChemBase ID: 207298
• Molecular Formular: C26H38O2
• Molecular Mass: 382.57872
• Monoisotopic Mass: 382.28718046
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC(=O)CC4)C(C3)C)C)CC2)CC2C1(C(=O)C)CCCC2)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)C(C)C[C@@H]1C2CC[C@]2(C1CC1C2(CCCC1)C(=O)C)C)C
• InChI: InChI=1S/C26H38O2/c1-16-13-20-21(24(3)11-8-19(28)15-22(16)24)9-12-25(4)23(20)14-18-7-5-6-10-26(18,25)17(2)27/h15-16,18,20-21,23H,5-14H2,1-4H3/t16?,18?,20-,21?,23?,24-,25+,26?/m1/s1
• InChIKey: OAICPORQJIVREU-OUXVCUJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,10S,14R)-9-acetyl-10,14,20-trimethylpentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^4,^1^9]henicos-18-en-17-one
• IUPAC Traditional name: (1R,10S,14R)-9-acetyl-10,14,20-trimethylpentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^4,^1^9]henicos-18-en-17-one

Database IDs

• PubChem SID: 164263208
• PubChem CID: 16401817

CALCULATED PROPERTIES

• Acid pKa: 19.032774
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.704068
• LogD (pH = 7.4): 5.704068
• Log P: 5.704068
• Molar Refractivity: 113.7033 cm^3
• Polarizability: 44.886093 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds