3-(5-hydroxy-1H-indol-3-yl)-2-(4-{2-[(2R,10R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)propanoic acid

• ChemBase ID: 212795
• Molecular Formular: C36H44N2O9
• Molecular Mass: 648.74256
• Monoisotopic Mass: 648.304681
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)Cc3c4c([nH]c3)ccc(c4)O)(CCC1[C@H]1C([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CCC1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C36H44N2O9/c1-34-12-9-23(40)16-21(34)3-5-24-26(34)10-13-35(2)27(24)11-14-36(35,46)30(41)19-47-32(43)8-7-31(42)38-29(33(44)45)15-20-18-37-28-6-4-22(39)17-25(20)28/h4,6,16-18,24,26-27,29,37,39,46H,3,5,7-15,19H2,1-2H3,(H,38,42)(H,44,45)/t24-,26?,27?,29?,34+,35+,36+/m1/s1
• InChIKey: STXSYZVNJGDNNR-ACNPKXNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-hydroxy-1H-indol-3-yl)-2-(4-{2-[(2R,10R,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-oxoethoxy}-4-oxobutanamido)propanoic acid
• IUPAC Traditional name: 3-(5-hydroxy-1H-indol-3-yl)-2-(4-{2-[(2R,10R,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-oxoethoxy}-4-oxobutanamido)propanoic acid

Database IDs

• PubChem SID: 164268705
• PubChem CID: 16404665

CALCULATED PROPERTIES

• Acid pKa: 3.6481047
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 1.9159534
• LogD (pH = 7.4): 0.43627977
• Log P: 3.7649233
• Molar Refractivity: 170.8361 cm^3
• Polarizability: 67.83603 Å^3
• Polar Surface Area: 183.09 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds