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

• ChemBase ID: 187814
• Molecular Formular: C34H43N3O5
• Molecular Mass: 573.72232
• Monoisotopic Mass: 573.32027149
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=NOCC(=O)NC(C(=O)O)Cc5c[nH]c6c5cccc6)CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2C(=O)C)C)C
• InChI: InChI=1S/C34H43N3O5/c1-20(38)26-10-11-27-25-9-8-22-17-23(12-14-33(22,2)28(25)13-15-34(26,27)3)37-42-19-31(39)36-30(32(40)41)16-21-18-35-29-7-5-4-6-24(21)29/h4-7,17-18,25-28,30,35H,8-16,19H2,1-3H3,(H,36,39)(H,40,41)/t25?,26?,27?,28?,30?,33-,34+/m0/s1
• InChIKey: QLSKKZPCPDCUDT-BMCJPBAISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243724
• PubChem CID: 71753116

CALCULATED PROPERTIES

• Acid pKa: 4.046561
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.5657222
• LogD (pH = 7.4): 1.9901783
• Log P: 4.6830454
• Molar Refractivity: 160.0968 cm^3
• Polarizability: 63.46314 Å^3
• Polar Surface Area: 120.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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