(2R,4S,5R,7R,11S,14S,15R)-14-acetyl-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-8-one

• ChemBase ID: 205980
• Molecular Formular: C21H30O5
• Molecular Mass: 362.4599
• Monoisotopic Mass: 362.20932406
• SMILES: C12=CC(=O)[C@H]3[C@@](C2CC[C@]2([C@]1(CC[C@@H]2C(=O)C)O)C)(C[C@@H]([C@@H](C3)O)O)C
• Canonical SMILES: O=C1C=C2C([C@@]3([C@H]1C[C@@H](O)[C@H](C3)O)C)CC[C@]1([C@@]2(O)CC[C@@H]1C(=O)C)C
• InChI: InChI=1S/C21H30O5/c1-11(22)12-5-7-21(26)14-8-16(23)15-9-17(24)18(25)10-19(15,2)13(14)4-6-20(12,21)3/h8,12-13,15,17-18,24-26H,4-7,9-10H2,1-3H3/t12-,13?,15+,17-,18+,19-,20-,21-/m1/s1
• InChIKey: VNLQNGYIXVTQRR-ZRYTYNJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S,5R,7R,11S,14S,15R)-14-acetyl-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-8-one
• IUPAC Traditional name: (2R,4S,5R,7R,11S,14S,15R)-14-acetyl-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-8-one

Database IDs

• PubChem SID: 164261890
• PubChem CID: 16401492

CALCULATED PROPERTIES

• Acid pKa: 13.520071
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.93955714
• LogD (pH = 7.4): 0.93955684
• Log P: 0.93955714
• Molar Refractivity: 97.1363 cm^3
• Polarizability: 38.28427 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds