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

• ChemBase ID: 199683
• Molecular Formular: C31H47N3O6
• Molecular Mass: 557.72138
• Monoisotopic Mass: 557.34648624
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=NOCC(=O)NC(C(=O)NC(C(=O)O)CCC)C)CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)C(NC(=O)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2C(=O)C)C)C)C
• InChI: InChI=1S/C31H47N3O6/c1-6-7-26(29(38)39)33-28(37)18(2)32-27(36)17-40-34-21-12-14-30(4)20(16-21)8-9-22-24-11-10-23(19(3)35)31(24,5)15-13-25(22)30/h16,18,22-26H,6-15,17H2,1-5H3,(H,32,36)(H,33,37)(H,38,39)/t18?,22?,23?,24?,25?,26?,30-,31+/m0/s1
• InChIKey: YXZHQKCPKUEXRO-CVPDPMAESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{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]propanamido}pentanoic acid
• IUPAC Traditional name: 2-{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]propanamido}pentanoic acid

Database IDs

• PubChem SID: 164255593
• PubChem CID: 24747370

CALCULATED PROPERTIES

• Acid pKa: 3.923106
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.1039665
• LogD (pH = 7.4): 0.60225713
• Log P: 3.3004582
• Molar Refractivity: 150.8137 cm^3
• Polarizability: 59.130833 Å^3
• Polar Surface Area: 134.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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