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

• ChemBase ID: 210281
• Molecular Formular: C23H28O5
• Molecular Mass: 384.46542
• Monoisotopic Mass: 384.193674
• SMILES: C12=CC[C@@]3([C@@](C(=O)COC(=O)C)(CC[C@H]3[C@@H]2CCC2=CC(=O)C=C[C@]12C)O)C
• Canonical SMILES: CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=CC(=O)C=C[C@]12C
• InChI: InChI=1S/C23H28O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h6-7,9,12,17,19,27H,4-5,8,10-11,13H2,1-3H3/t17-,19+,21+,22+,23+/m1/s1
• InChIKey: SBUSWJGDMXBNFJ-GACAOOTBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266191
• PubChem CID: 11876453

CALCULATED PROPERTIES

• Acid pKa: 12.606713
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6173005
• LogD (pH = 7.4): 2.617298
• Log P: 2.6173007
• Molar Refractivity: 106.9023 cm^3
• Polarizability: 40.994537 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds