2-[(1S,2R,10S,11S,13R,14R,15S,17S)-17-(acetyloxy)-14-hydroperoxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate

• ChemBase ID: 208611
• Molecular Formular: C26H34O8
• Molecular Mass: 474.54336
• Monoisotopic Mass: 474.22536805
• SMILES: [C@]12([C@]([C@@H](C[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)C=C3)CC1)C)[C@H](C2)OC(=O)C)C)(C(=O)COC(=O)C)OO)C
• Canonical SMILES: OO[C@@]1([C@H](C)C[C@@H]2[C@]1(C)C[C@H](OC(=O)C)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)C(=O)COC(=O)C
• InChI: InChI=1S/C26H34O8/c1-14-10-20-19-7-6-17-11-18(29)8-9-24(17,4)23(19)21(33-16(3)28)12-25(20,5)26(14,34-31)22(30)13-32-15(2)27/h8-9,11,14,19-21,23,31H,6-7,10,12-13H2,1-5H3/t14-,19+,20+,21+,23-,24+,25+,26+/m1/s1
• InChIKey: RLPYBDPXYUMMPL-DRFBWZTOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10S,11S,13R,14R,15S,17S)-17-(acetyloxy)-14-hydroperoxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(1S,2R,10S,11S,13R,14R,15S,17S)-17-(acetyloxy)-14-hydroperoxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate

Database IDs

• PubChem SID: 164264521
• PubChem CID: 13887946

CALCULATED PROPERTIES

• Acid pKa: 11.678427
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9695487
• LogD (pH = 7.4): 2.969526
• Log P: 2.969549
• Molar Refractivity: 122.6181 cm^3
• Polarizability: 48.29136 Å^3
• Polar Surface Area: 116.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds