2-{2-[2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]acetamido}-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 211328
• Molecular Formular: C35H46N4O6
• Molecular Mass: 618.76294
• Monoisotopic Mass: 618.34173521
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCC(=O)NC(C(=O)O)Cc3c[nH]c4c3cccc4)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(O)C)C)C
• Canonical SMILES: O=C(NCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2)CO/N=C/1\CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C35H46N4O6/c1-33-13-10-23(17-22(33)8-9-25-26(33)11-14-34(2)27(25)12-15-35(34,3)44)39-45-20-31(41)37-19-30(40)38-29(32(42)43)16-21-18-36-28-7-5-4-6-24(21)28/h4-7,17-18,25-27,29,36,44H,8-16,19-20H2,1-3H3,(H,37,41)(H,38,40)(H,42,43)/t25?,26?,27?,29?,33-,34-,35-/m0/s1
• InChIKey: FTXHWZOITXPDDF-NXNPWXCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]acetamido}-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-{2-[2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]acetamido}-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164267238
• PubChem CID: 16403803

CALCULATED PROPERTIES

• Acid pKa: 3.9147065
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 1.8776526
• LogD (pH = 7.4): 0.34310672
• Log P: 3.0856678
• Molar Refractivity: 169.263 cm^3
• Polarizability: 67.06929 Å^3
• Polar Surface Area: 153.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Z/E Isomers
• Classification: Derivatives & analogs of Natural Compounds