2-[(1S,2S,5R,7S,10R,11S,13R,14R,15S)-5-(acetyloxy)-14-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-oxoethyl acetate

• ChemBase ID: 210039
• Molecular Formular: C26H40O6
• Molecular Mass: 448.5922
• Monoisotopic Mass: 448.282489
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H](OC(=O)C)CC4)CC3)C)CC2)C[C@H]([C@@]1(C(=O)COC(=O)C)O)C)C
• Canonical SMILES: CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)OC(=O)C
• InChI: InChI=1S/C26H40O6/c1-15-12-22-20-7-6-18-13-19(32-17(3)28)8-10-24(18,4)21(20)9-11-25(22,5)26(15,30)23(29)14-31-16(2)27/h15,18-22,30H,6-14H2,1-5H3/t15-,18+,19-,20-,21+,22+,24+,25+,26+/m1/s1
• InChIKey: YOIYNKDARMAMBK-UDQFGIIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2S,5R,7S,10R,11S,13R,14R,15S)-5-(acetyloxy)-14-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(1S,2S,5R,7S,10R,11S,13R,14R,15S)-5-(acetyloxy)-14-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethyl acetate

Database IDs

• PubChem SID: 164265949
• PubChem CID: 16403082

CALCULATED PROPERTIES

• Acid pKa: 12.4738245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6694884
• LogD (pH = 7.4): 3.6694849
• Log P: 3.6694884
• Molar Refractivity: 118.7835 cm^3
• Polarizability: 47.952114 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds