methyl (1R,2R,10S,11S,14R,15S,17S)-14-(acetyloxy)-14-[2-(acetyloxy)acetyl]-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-17-carboxylate

• ChemBase ID: 210927
• Molecular Formular: C27H34O8
• Molecular Mass: 486.55406
• Monoisotopic Mass: 486.22536805
• SMILES: [C@]12([C@@](C(=O)COC(=O)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)C=C3)CC1)C)[C@H](C2)C(=O)OC)OC(=O)C)C
• Canonical SMILES: COC(=O)[C@H]1C[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)C=CC(=O)C=C1CC3)CC[C@]2(OC(=O)C)C(=O)COC(=O)C
• InChI: InChI=1S/C27H34O8/c1-15(28)34-14-22(31)27(35-16(2)29)11-9-21-19-7-6-17-12-18(30)8-10-25(17,3)23(19)20(24(32)33-5)13-26(21,27)4/h8,10,12,19-21,23H,6-7,9,11,13-14H2,1-5H3/t19-,20-,21-,23+,25-,26-,27-/m0/s1
• InChIKey: PLXIRGXEHLMZNZ-KJKDQFDUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,2R,10S,11S,14R,15S,17S)-14-(acetyloxy)-14-[2-(acetyloxy)acetyl]-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-diene-17-carboxylate
• IUPAC Traditional name: methyl (1R,2R,10S,11S,14R,15S,17S)-14-(acetyloxy)-14-[2-(acetyloxy)acetyl]-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-diene-17-carboxylate

Database IDs

• PubChem SID: 164266837
• PubChem CID: 16403562

CALCULATED PROPERTIES

• Acid pKa: 15.600074
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8326442
• LogD (pH = 7.4): 2.8326442
• Log P: 2.8326442
• Molar Refractivity: 126.2128 cm^3
• Polarizability: 49.582047 Å^3
• Polar Surface Area: 113.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds