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}pentanoic acid

• ChemBase ID: 208596
• Molecular Formular: C29H45N3O6
• Molecular Mass: 531.6841
• Monoisotopic Mass: 531.33083618
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)NC(C(=O)O)CCC)C)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@H]1O)C)C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)C(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)C
• InChI: InChI=1S/C29H45N3O6/c1-5-6-23(27(36)37)31-26(35)17(2)30-25(34)16-38-32-19-11-13-28(3)18(15-19)7-8-20-21-9-10-24(33)29(21,4)14-12-22(20)28/h15,17,20-24,33H,5-14,16H2,1-4H3,(H,30,34)(H,31,35)(H,36,37)/b32-19+/t17?,20-,21-,22-,23?,24+,28-,29-/m0/s1
• InChIKey: AOAPAYABMHKKSZ-AQFQOPQWSA-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}pentanoic 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}pentanoic acid

Database IDs

• PubChem SID: 164264506
• PubChem CID: 16402334

CALCULATED PROPERTIES

• Acid pKa: 3.9023716
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.321242
• LogD (pH = 7.4): -0.18094814
• Log P: 2.530483
• Molar Refractivity: 142.5382 cm^3
• Polarizability: 56.00347 Å^3
• Polar Surface Area: 137.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds