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

• ChemBase ID: 207898
• Molecular Formular: C25H30O6
• Molecular Mass: 426.5021
• Monoisotopic Mass: 426.20423868
• SMILES: [C@]12(C(=CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)C=C3)CC1)C)[C@H](C2)OC(=O)C)C(=O)COC(=O)C)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@]2(C)C(=CC[C@H]2[C@H]2[C@H]1[C@@]1(C)C=CC(=O)C=C1CC2)C(=O)COC(=O)C
• InChI: InChI=1S/C25H30O6/c1-14(26)30-13-21(29)20-8-7-19-18-6-5-16-11-17(28)9-10-24(16,3)23(18)22(31-15(2)27)12-25(19,20)4/h8-11,18-19,22-23H,5-7,12-13H2,1-4H3/t18-,19-,22-,23+,24-,25-/m0/s1
• InChIKey: JZPSRZBVUXAFOV-RQDINUAWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263808
• PubChem CID: 12852534

CALCULATED PROPERTIES

• Acid pKa: 17.42701
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7530537
• LogD (pH = 7.4): 2.7530537
• Log P: 2.7530537
• Molar Refractivity: 116.2722 cm^3
• Polarizability: 44.836964 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds