2-[(2R,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-{[2-(4-methoxyphenyl)ethyl]carbamoyl}propanoate

• ChemBase ID: 211795
• Molecular Formular: C34H43NO8
• Molecular Mass: 593.70712
• Monoisotopic Mass: 593.29886734
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCc3ccc(cc3)OC)(CCC1C1C([C@@]3(C(=CC(=O)C=C3)CC1)C)C(C2)O)O)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=CC(=O)C=C[C@]12C
• InChI: InChI=1S/C34H43NO8/c1-32-15-12-23(36)18-22(32)6-9-25-26-13-16-34(41,33(26,2)19-27(37)31(25)32)28(38)20-43-30(40)11-10-29(39)35-17-14-21-4-7-24(42-3)8-5-21/h4-5,7-8,12,15,18,25-27,31,37,41H,6,9-11,13-14,16-17,19-20H2,1-3H3,(H,35,39)/t25?,26?,27?,31?,32-,33-,34-/m0/s1
• InChIKey: IVAGXCRUCDZJRB-CFCLLMBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-{[2-(4-methoxyphenyl)ethyl]carbamoyl}propanoate
• IUPAC Traditional name: 2-[(2R,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-{[2-(4-methoxyphenyl)ethyl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164267705
• PubChem CID: 16404078

CALCULATED PROPERTIES

• Acid pKa: 12.609054
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.8111744
• LogD (pH = 7.4): 2.811172
• Log P: 2.8111746
• Molar Refractivity: 161.0878 cm^3
• Polarizability: 62.566795 Å^3
• Polar Surface Area: 139.23 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds