4-[2-({[(1S,2R,5Z,10R,11S,14S,15S)-14-ethynyl-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: 209885
• Molecular Formular: C33H42N2O5
• Molecular Mass: 546.69698
• Monoisotopic Mass: 546.30937245
• SMILES: [C@@]12(C(=C/C(=N\OCC(=O)NCC(CC(=O)O)c3ccccc3)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C/C(=N\OCC(=O)NCC(c3ccccc3)CC(=O)O)/CC[C@]12C
• InChI: InChI=1S/C33H42N2O5/c1-4-33(39)17-14-28-26-11-10-24-19-25(12-15-31(24,2)27(26)13-16-32(28,33)3)35-40-21-29(36)34-20-23(18-30(37)38)22-8-6-5-7-9-22/h1,5-9,19,23,26-28,39H,10-18,20-21H2,2-3H3,(H,34,36)(H,37,38)/b35-25-/t23?,26-,27+,28+,31+,32+,33-/m1/s1
• InChIKey: MGUKBGMXAHYHQC-OGQGLCBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-({[(1S,2R,5Z,10R,11S,14S,15S)-14-ethynyl-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,14S,15S)-14-ethynyl-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: 164265795
• PubChem CID: 16403008

CALCULATED PROPERTIES

• Acid pKa: 4.29259
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.9946241
• LogD (pH = 7.4): 1.2797949
• Log P: 3.9581747
• Molar Refractivity: 153.1127 cm^3
• Polarizability: 59.560356 Å^3
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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