(2S,10S,13R,14S,15S,17R)-14-acetyl-17-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

• ChemBase ID: 180774
• Molecular Formular: C22H34O3
• Molecular Mass: 346.50356
• Monoisotopic Mass: 346.25079495
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(CC(=O)CC4)CC3)C)[C@@H](C2)O)C[C@H]([C@@H]1C(=O)C)C)C
• Canonical SMILES: O=C1CC[C@]2(C(C1)CC[C@@H]1C2[C@H](O)C[C@]2(C1C[C@H]([C@@H]2C(=O)C)C)C)C
• InChI: InChI=1S/C22H34O3/c1-12-9-17-16-6-5-14-10-15(24)7-8-21(14,3)20(16)18(25)11-22(17,4)19(12)13(2)23/h12,14,16-20,25H,5-11H2,1-4H3/t12-,14?,16+,17?,18-,19-,20?,21+,22+/m1/s1
• InChIKey: LDIFWCUQQYZOLG-INVLSDQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,10S,13R,14S,15S,17R)-14-acetyl-17-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• IUPAC Traditional name: (2S,10S,13R,14S,15S,17R)-14-acetyl-17-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one

Database IDs

• PubChem SID: 164236684
• PubChem CID: 16395048

CALCULATED PROPERTIES

• Acid pKa: 19.309805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1726935
• LogD (pH = 7.4): 3.172693
• Log P: 3.172693
• Molar Refractivity: 98.0197 cm^3
• Polarizability: 39.09669 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds