(2R,7S,8S,10R,14R,15S)-14-acetyl-8,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

• ChemBase ID: 204686
• Molecular Formular: C21H32O4
• Molecular Mass: 348.47638
• Monoisotopic Mass: 348.2300595
• SMILES: [C@]12([C@](CCC1[C@H]1C([C@@]3([C@@H]([C@H](C1)O)CC(=O)CC3)C)CC2)(C(=O)C)O)C
• Canonical SMILES: O=C1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1C2CC[C@]2(C1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C21H32O4/c1-12(22)21(25)9-6-16-14-11-18(24)17-10-13(23)4-7-19(17,2)15(14)5-8-20(16,21)3/h14-18,24-25H,4-11H2,1-3H3/t14-,15?,16?,17-,18+,19-,20+,21+/m1/s1
• InChIKey: UIMNEUMKZCLQFJ-CUKNPJMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,7S,8S,10R,14R,15S)-14-acetyl-8,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• IUPAC Traditional name: (2R,7S,8S,10R,14R,15S)-14-acetyl-8,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one

Database IDs

• PubChem SID: 164260596
• PubChem CID: 16401188

CALCULATED PROPERTIES

• Acid pKa: 12.696959
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1382487
• LogD (pH = 7.4): 2.1382465
• Log P: 2.138249
• Molar Refractivity: 94.8711 cm^3
• Polarizability: 37.886864 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds