2-[2-({[(2R,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-4-carbamoylbutanoic acid

• ChemBase ID: 220765
• Molecular Formular: C28H41N3O7
• Molecular Mass: 531.64104
• Monoisotopic Mass: 531.29445067
• SMILES: [C@]12([C@](CCC1C1C([C@@]3(C(=C/C(=N\OCC(=O)NC(C(=O)O)CCC(=O)N)/CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: O=C(NC(C(=O)O)CCC(=O)N)CO/N=C\1/CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C28H41N3O7/c1-16(32)28(37)13-10-21-19-5-4-17-14-18(8-11-26(17,2)20(19)9-12-27(21,28)3)31-38-15-24(34)30-22(25(35)36)6-7-23(29)33/h14,19-22,37H,4-13,15H2,1-3H3,(H2,29,33)(H,30,34)(H,35,36)/t19?,20?,21?,22?,26-,27-,28-/m0/s1
• InChIKey: WHWHVMRMOGUQKX-YQEBEUFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(2R,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]-4-carbamoylbutanoic acid
• IUPAC Traditional name: 2-[2-({[(2R,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]-4-carbamoylbutanoic acid

Database IDs

• PubChem SID: 164276675
• PubChem CID: 71753321

CALCULATED PROPERTIES

• Acid pKa: 3.7999969
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.377945
• LogD (pH = 7.4): -1.7900982
• Log P: 0.8752991
• Molar Refractivity: 138.4039 cm^3
• Polarizability: 54.283775 Å^3
• Polar Surface Area: 168.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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