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-{[(4-methoxyphenyl)methyl]carbamoyl}propanoate

• ChemBase ID: 211077
• Molecular Formular: C33H41NO8
• Molecular Mass: 579.68054
• Monoisotopic Mass: 579.28321728
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCc3ccc(cc3)OC)(CCC1C1C([C@@]3(C(=CC(=O)C=C3)CC1)C)C(C2)O)O)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=CC(=O)C=C[C@]12C
• InChI: InChI=1S/C33H41NO8/c1-31-14-12-22(35)16-21(31)6-9-24-25-13-15-33(40,32(25,2)17-26(36)30(24)31)27(37)19-42-29(39)11-10-28(38)34-18-20-4-7-23(41-3)8-5-20/h4-5,7-8,12,14,16,24-26,30,36,40H,6,9-11,13,15,17-19H2,1-3H3,(H,34,38)/t24?,25?,26?,30?,31-,32-,33-/m0/s1
• InChIKey: LZQISVKCRPWKKW-WPYIPTSUSA-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-{[(4-methoxyphenyl)methyl]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-{[(4-methoxyphenyl)methyl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164266987
• PubChem CID: 16403645

CALCULATED PROPERTIES

• Acid pKa: 12.608267
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.5225134
• LogD (pH = 7.4): 2.5225108
• Log P: 2.5225134
• Molar Refractivity: 156.3328 cm^3
• Polarizability: 60.728973 Å^3
• Polar Surface Area: 139.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds