2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-(acetyloxy)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl acetate

• ChemBase ID: 210316
• Molecular Formular: C29H38O8
• Molecular Mass: 514.60722
• Monoisotopic Mass: 514.25666818
• SMILES: [C@@]12([C@@]3([C@H]([C@H]4[C@@H]([C@@]5(C(=CC(=O)C=C5)CC4)C)[C@H](C3)OC(=O)C)C[C@H]1OC(O2)CCC)C)C(=O)COC(=O)C
• Canonical SMILES: CCCC1O[C@H]2[C@](O1)(C(=O)COC(=O)C)[C@@]1([C@@H](C2)[C@@H]2CCC3=CC(=O)C=C[C@@]3([C@H]2[C@H](C1)OC(=O)C)C)C
• InChI: InChI=1S/C29H38O8/c1-6-7-25-36-24-13-21-20-9-8-18-12-19(32)10-11-27(18,4)26(20)22(35-17(3)31)14-28(21,5)29(24,37-25)23(33)15-34-16(2)30/h10-12,20-22,24-26H,6-9,13-15H2,1-5H3/t20-,21-,22-,24+,25?,26+,27-,28-,29+/m0/s1
• InChIKey: LXXJBYQKJRJLNP-YNZHMEAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-(acetyloxy)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-14,17-dien-8-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-(acetyloxy)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-14,17-dien-8-yl]-2-oxoethyl acetate

Database IDs

• PubChem SID: 164266226
• PubChem CID: 16403230

CALCULATED PROPERTIES

• Acid pKa: 15.458854
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.6161408
• LogD (pH = 7.4): 3.6161408
• Log P: 3.6161408
• Molar Refractivity: 134.4128 cm^3
• Polarizability: 53.141838 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds