(2S,7R,10S,14S,15S,17R)-14-acetyl-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

• ChemBase ID: 195103
• Molecular Formular: C21H32O3
• Molecular Mass: 332.47698
• Monoisotopic Mass: 332.23514488
• SMILES: [C@]12(C([C@H]3C([C@@]4([C@@H](CC(=O)CC4)CC3)C)[C@@H](C1)O)CC[C@@H]2C(=O)C)C
• Canonical SMILES: O=C1CC[C@]2([C@@H](C1)CC[C@@H]1C2[C@H](O)C[C@]2(C1CC[C@@H]2C(=O)C)C)C
• InChI: InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13,15-19,24H,4-11H2,1-3H3/t13-,15+,16-,17?,18-,19?,20+,21-/m1/s1
• InChIKey: XHCCPSKYYJBSAA-OVPYOARFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,7R,10S,14S,15S,17R)-14-acetyl-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• IUPAC Traditional name: (2S,7R,10S,14S,15S,17R)-14-acetyl-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one

Database IDs

• PubChem SID: 164251013
• PubChem CID: 16398494

CALCULATED PROPERTIES

• Acid pKa: 19.33903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8856742
• LogD (pH = 7.4): 2.885674
• Log P: 2.885674
• Molar Refractivity: 93.4711 cm^3
• Polarizability: 37.255684 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds