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

• ChemBase ID: 182340
• Molecular Formular: C23H30O5
• Molecular Mass: 386.4813
• Monoisotopic Mass: 386.20932406
• SMILES: C12=CC[C@@]3([C@@](C(=O)COC(=O)C)(CCC3C2CCC2=CC(=O)CC[C@]12C)O)C
• Canonical SMILES: CC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC=C1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C23H30O5/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/h7,12,17,19,27H,4-6,8-11,13H2,1-3H3/t17?,19?,21-,22-,23-/m0/s1
• InChIKey: YUWPMEXLKGOSBF-SQIVGGFUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238250
• PubChem CID: 13037657

CALCULATED PROPERTIES

• Acid pKa: 12.606714
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.619477
• LogD (pH = 7.4): 2.6194744
• Log P: 2.6194773
• Molar Refractivity: 105.809 cm^3
• Polarizability: 41.239056 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