3-[2-(4-{[(1S,2R,10R,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)ethyl]-5-methoxy-1H-indole-2-carboxylic acid

• ChemBase ID: 208942
• Molecular Formular: C35H44N2O7
• Molecular Mass: 604.73306
• Monoisotopic Mass: 604.31485176
• SMILES: c1([nH]c2c(c1CCNC(=O)CCC(=O)OC1[C@@]3([C@H]([C@H]4[C@@H]([C@@]5(C(=CC(=O)CC5)CC4)C)CC3)CC1)C)cc(cc2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCC(=O)OC1CC[C@@H]3[C@]1(C)CC[C@H]1[C@H]3CCC3=CC(=O)CC[C@]13C)c([nH]2)C(=O)O
• InChI: InChI=1S/C35H44N2O7/c1-34-15-12-21(38)18-20(34)4-6-24-26-7-9-29(35(26,2)16-13-27(24)34)44-31(40)11-10-30(39)36-17-14-23-25-19-22(43-3)5-8-28(25)37-32(23)33(41)42/h5,8,18-19,24,26-27,29,37H,4,6-7,9-17H2,1-3H3,(H,36,39)(H,41,42)/t24-,26-,27-,29?,34-,35-/m0/s1
• InChIKey: DWMYNKHBZJVIJZ-YCOTWSQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-{[(1S,2R,10R,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)ethyl]-5-methoxy-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-[2-(4-{[(1S,2R,10R,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)ethyl]-5-methoxy-1H-indole-2-carboxylic acid

Database IDs

• PubChem SID: 164264852
• PubChem CID: 16402511

CALCULATED PROPERTIES

• Acid pKa: 3.5816417
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.6668851
• LogD (pH = 7.4): 1.2305957
• Log P: 4.579954
• Molar Refractivity: 165.2445 cm^3
• Polarizability: 65.31975 Å^3
• Polar Surface Area: 134.79 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds