2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl propanoate

• ChemBase ID: 208144
• Molecular Formular: C24H32O6
• Molecular Mass: 416.50728
• Monoisotopic Mass: 416.21988874
• SMILES: [C@]12([C@@](C(=O)COC(=O)CC)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)C(=O)C2)O)C
• Canonical SMILES: CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C24H32O6/c1-4-20(28)30-13-19(27)24(29)10-8-17-16-6-5-14-11-15(25)7-9-22(14,2)21(16)18(26)12-23(17,24)3/h11,16-17,21,29H,4-10,12-13H2,1-3H3/t16-,17-,21+,22-,23-,24-/m0/s1
• InChIKey: QMQRXYJPXCHNDY-NSICTAEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl propanoate
• IUPAC Traditional name: 2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl propanoate

Database IDs

• PubChem SID: 164264054
• PubChem CID: 11876252

CALCULATED PROPERTIES

• Acid pKa: 12.601165
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.802342
• LogD (pH = 7.4): 2.8023393
• Log P: 2.802342
• Molar Refractivity: 110.2532 cm^3
• Polarizability: 43.422737 Å^3
• Polar Surface Area: 97.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds