(2R,10R,12S,14S,15S,16R)-14-acetyl-12,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 205739
• Molecular Formular: C21H30O4
• Molecular Mass: 346.4605
• Monoisotopic Mass: 346.21440944
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC(=O)CC4)CC3)C)C[C@H]2O)[C@H](C[C@@H]1C(=O)C)O)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1C2C[C@@H](O)[C@]2(C1[C@@H](O)C[C@@H]2C(=O)C)C)C
• InChI: InChI=1S/C21H30O4/c1-11(22)15-9-17(24)19-14-5-4-12-8-13(23)6-7-20(12,2)16(14)10-18(25)21(15,19)3/h8,14-19,24-25H,4-7,9-10H2,1-3H3/t14-,15-,16?,17+,18-,19?,20+,21+/m1/s1
• InChIKey: LCDAMWASKLSANR-OGHLGAQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,10R,12S,14S,15S,16R)-14-acetyl-12,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (2R,10R,12S,14S,15S,16R)-14-acetyl-12,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one

Database IDs

• PubChem SID: 164261649
• PubChem CID: 16401437

CALCULATED PROPERTIES

• Acid pKa: 14.459221
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6090286
• LogD (pH = 7.4): 1.6090285
• Log P: 1.6090286
• Molar Refractivity: 95.8133 cm^3
• Polarizability: 37.642807 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds