4-[2-({[(1S,2R,5Z,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-phenylbutanoic acid

• ChemBase ID: 210664
• Molecular Formular: C33H44N2O6
• Molecular Mass: 564.71226
• Monoisotopic Mass: 564.31993714
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=C/C(=N\OCC(=O)NCC(CC(=O)O)c4ccccc4)/CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: O=C(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)NCC(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C33H44N2O6/c1-21(36)33(40)16-13-28-26-10-9-24-18-25(11-14-31(24,2)27(26)12-15-32(28,33)3)35-41-20-29(37)34-19-23(17-30(38)39)22-7-5-4-6-8-22/h4-8,18,23,26-28,40H,9-17,19-20H2,1-3H3,(H,34,37)(H,38,39)/b35-25-/t23?,26-,27+,28+,31+,32+,33+/m1/s1
• InChIKey: BVRXYKXINDXTNL-QVOYECPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-({[(1S,2R,5Z,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-phenylbutanoic acid
• IUPAC Traditional name: 4-[2-({[(1S,2R,5Z,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-phenylbutanoic acid

Database IDs

• PubChem SID: 164266574
• PubChem CID: 16403425

CALCULATED PROPERTIES

• Acid pKa: 4.2969823
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.8782654
• LogD (pH = 7.4): 1.1637018
• Log P: 3.8346827
• Molar Refractivity: 155.3184 cm^3
• Polarizability: 60.74209 Å^3
• Polar Surface Area: 125.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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