(1R,4R,6S,7S,11S,16S)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-one

• ChemBase ID: 207491
• Molecular Formular: C21H30O3
• Molecular Mass: 330.4611
• Monoisotopic Mass: 330.21949482
• SMILES: [C@]12([C@@]3(C([C@H]4C([C@@]5([C@H](CC(=O)CC5)CC4)C)CC3)C[C@H]2O1)C)C(=O)C
• Canonical SMILES: O=C1CC[C@]2([C@H](C1)CC[C@@H]1C2CC[C@]2(C1C[C@@H]1[C@]2(O1)C(=O)C)C)C
• InChI: InChI=1S/C21H30O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h13,15-18H,4-11H2,1-3H3/t13-,15+,16?,17?,18+,19-,20-,21+/m0/s1
• InChIKey: JMIZEABJISSYOQ-IQZGXZSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4R,6S,7S,11S,16S)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadecan-14-one
• IUPAC Traditional name: (1R,4R,6S,7S,11S,16S)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadecan-14-one

Database IDs

• PubChem SID: 164263401
• PubChem CID: 16401853

CALCULATED PROPERTIES

• Log P: 3.5338135
• Molar Refractivity: 91.13 cm^3
• Polarizability: 36.601357 Å^3
• Polar Surface Area: 46.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 17.608238
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5338135
• LogD (pH = 7.4): 3.5338135

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds