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

• ChemBase ID: 209970
• Molecular Formular: C24H34O5
• Molecular Mass: 402.52376
• Monoisotopic Mass: 402.24062419
• 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)CC2)O)C
• Canonical SMILES: CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C24H34O5/c1-4-21(27)29-14-20(26)24(28)12-9-19-17-6-5-15-13-16(25)7-10-22(15,2)18(17)8-11-23(19,24)3/h13,17-19,28H,4-12,14H2,1-3H3/t17-,18+,19+,22+,23+,24+/m1/s1
• InChIKey: WREGFCMXQZDLER-PDUMRIMRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265880
• PubChem CID: 11876423

CALCULATED PROPERTIES

• Acid pKa: 12.616949
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7255924
• LogD (pH = 7.4): 3.7255898
• Log P: 3.7255924
• Molar Refractivity: 109.5859 cm^3
• Polarizability: 43.32088 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds