2-[2-({[(1S,2R,5E,10R,11S,14R,15S)-14-acetyl-14-hydroxy-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: 208790
• Molecular Formular: C34H43N3O6
• Molecular Mass: 589.72172
• Monoisotopic Mass: 589.31518611
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=C/C(=N/OCC(=O)NC(C(=O)O)Cc4c[nH]c5c4cccc5)/CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C34H43N3O6/c1-20(38)34(42)15-12-27-25-9-8-22-17-23(10-13-32(22,2)26(25)11-14-33(27,34)3)37-43-19-30(39)36-29(31(40)41)16-21-18-35-28-7-5-4-6-24(21)28/h4-7,17-18,25-27,29,35,42H,8-16,19H2,1-3H3,(H,36,39)(H,40,41)/b37-23+/t25-,26+,27+,29?,32+,33+,34+/m1/s1
• InChIKey: WZGWQGZYNVDWMU-OKDUHELPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(1S,2R,5E,10R,11S,14R,15S)-14-acetyl-14-hydroxy-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-({[(1S,2R,5E,10R,11S,14R,15S)-14-acetyl-14-hydroxy-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: 164264700
• PubChem CID: 16402430

CALCULATED PROPERTIES

• Acid pKa: 4.0143304
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 2.819271
• LogD (pH = 7.4): 1.2427104
• Log P: 3.9621892
• Molar Refractivity: 161.4968 cm^3
• Polarizability: 64.088425 Å^3
• Polar Surface Area: 141.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds