2-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(4-methoxyphenyl)ethyl]carbamoyl}propanoate

• ChemBase ID: 215054
• Molecular Formular: C34H45NO7
• Molecular Mass: 579.7236
• Monoisotopic Mass: 579.31960279
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCc3ccc(cc3)OC)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C34H45NO7/c1-32-16-12-24(36)20-23(32)6-9-26-27(32)13-17-33(2)28(26)14-18-34(33,40)29(37)21-42-31(39)11-10-30(38)35-19-15-22-4-7-25(41-3)8-5-22/h4-5,7-8,20,26-28,40H,6,9-19,21H2,1-3H3,(H,35,38)/t26?,27?,28?,32-,33-,34-/m0/s1
• InChIKey: PXWJXRKZSOAIFC-UARGSHGISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,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 3-{[2-(4-methoxyphenyl)ethyl]carbamoyl}propanoate
• IUPAC Traditional name: 2-[(2R,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 3-{[2-(4-methoxyphenyl)ethyl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164270964
• PubChem CID: 16405700

CALCULATED PROPERTIES

• Acid pKa: 12.615803
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.1221156
• LogD (pH = 7.4): 4.122113
• Log P: 4.122116
• Molar Refractivity: 158.402 cm^3
• Polarizability: 62.170696 Å^3
• Polar Surface Area: 119.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds