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

• ChemBase ID: 208242
• Molecular Formular: C25H32O8
• Molecular Mass: 460.51678
• Monoisotopic Mass: 460.20971798
• 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)O)(C(=O)COC(=O)C)O)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)O
• InChI: InChI=1S/C25H32O8/c1-13(26)32-12-21(30)25(31)20(29)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(33-14(2)27)11-24(18,25)4/h7-9,17-20,22,29,31H,5-6,10-12H2,1-4H3/t17-,18-,19-,20+,22+,23-,24-,25-/m0/s1
• InChIKey: MCXFEPIGNNTCAA-UZZPUAPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10S,11S,13R,14S,15S,17S)-17-(acetyloxy)-13,14-dihydroxy-2,15-dimethyl-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,14S,15S,17S)-17-(acetyloxy)-13,14-dihydroxy-2,15-dimethyl-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: 164264152
• PubChem CID: 16402153

CALCULATED PROPERTIES

• Acid pKa: 11.758189
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0803369
• LogD (pH = 7.4): 1.0803181
• Log P: 1.0803372
• Molar Refractivity: 118.1578 cm^3
• Polarizability: 46.391144 Å^3
• Polar Surface Area: 127.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds