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

• ChemBase ID: 210835
• Molecular Formular: C26H34O7
• Molecular Mass: 458.54396
• Monoisotopic Mass: 458.23045343
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)[C@H](C2)OC(=O)C)C[C@H]([C@@]1(C(=O)COC(=O)C)O)C)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)C=CC(=O)C=C1CC3)C[C@H]([C@]2(O)C(=O)COC(=O)C)C
• InChI: InChI=1S/C26H34O7/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(14,31)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: JYPMSJITQKQQAN-DRFBWZTOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10S,11S,13R,14R,15S,17S)-17-(acetyloxy)-14-hydroxy-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-hydroxy-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: 164266745
• PubChem CID: 16403511

CALCULATED PROPERTIES

• Acid pKa: 12.469352
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5202136
• LogD (pH = 7.4): 2.5202098
• Log P: 2.5202136
• Molar Refractivity: 121.2679 cm^3
• Polarizability: 47.56578 Å^3
• Polar Surface Area: 106.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds