2-[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)acetamido]-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 192502
• Molecular Formular: C36H45N3O7
• Molecular Mass: 631.7584
• Monoisotopic Mass: 631.3257508
• SMILES: [C@@]12(C(=CC(=O)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CCC1OC(=O)CCC(=O)NCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: O=C(CCC(=O)OC1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)NCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C36H45N3O7/c1-35-15-13-23(40)18-22(35)7-8-25-26-9-10-30(36(26,2)16-14-27(25)35)46-33(43)12-11-31(41)38-20-32(42)39-29(34(44)45)17-21-19-37-28-6-4-3-5-24(21)28/h3-6,18-19,25-27,29-30,37H,7-17,20H2,1-2H3,(H,38,41)(H,39,42)(H,44,45)/t25-,26-,27-,29?,30?,35-,36-/m0/s1
• InChIKey: YPTHWRWDYUNCCA-GZNMGKLVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[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)acetamido]-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-[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)acetamido]-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164248412
• PubChem CID: 16397858

CALCULATED PROPERTIES

• Acid pKa: 3.9740887
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.2103229
• LogD (pH = 7.4): 0.57095337
• Log P: 3.7446976
• Molar Refractivity: 170.281 cm^3
• Polarizability: 67.71734 Å^3
• Polar Surface Area: 154.66 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds