2-{2-[2-({[(1S,2R,5E,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]propanamido}hexanoic acid

• ChemBase ID: 209024
• Molecular Formular: C30H47N3O6
• Molecular Mass: 545.71068
• Monoisotopic Mass: 545.34648624
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)NC(C(=O)O)CCCC)C)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@H]1O)C)C
• Canonical SMILES: CC(C(=O)NC(C(=O)O)CCCC)NC(=O)CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2O)C)C
• InChI: InChI=1S/C30H47N3O6/c1-5-6-7-24(28(37)38)32-27(36)18(2)31-26(35)17-39-33-20-12-14-29(3)19(16-20)8-9-21-22-10-11-25(34)30(22,4)15-13-23(21)29/h16,18,21-25,34H,5-15,17H2,1-4H3,(H,31,35)(H,32,36)(H,37,38)/b33-20+/t18?,21-,22-,23-,24?,25+,29-,30-/m0/s1
• InChIKey: UHPBLLBHBKEUSD-PVUOCYGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-({[(1S,2R,5E,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]propanamido}hexanoic acid
• IUPAC Traditional name: 2-{2-[2-({[(1S,2R,5E,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]propanamido}hexanoic acid

Database IDs

• PubChem SID: 164264934
• PubChem CID: 16402557

CALCULATED PROPERTIES

• Acid pKa: 3.9505773
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.836592
• LogD (pH = 7.4): 0.2946145
• Log P: 3.0215788
• Molar Refractivity: 147.1392 cm^3
• Polarizability: 57.838352 Å^3
• Polar Surface Area: 137.32 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds