2-{2-[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]propanamido}pentanoic acid

• ChemBase ID: 207997
• Molecular Formular: C31H45N3O6
• Molecular Mass: 555.7055
• Monoisotopic Mass: 555.33083618
• 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@@]1(C#C)O)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@]2(O)C#C)C)C)C
• InChI: InChI=1S/C31H45N3O6/c1-6-8-25(28(37)38)33-27(36)19(3)32-26(35)18-40-34-21-11-14-29(4)20(17-21)9-10-22-23(29)12-15-30(5)24(22)13-16-31(30,39)7-2/h2,17,19,22-25,39H,6,8-16,18H2,1,3-5H3,(H,32,35)(H,33,36)(H,37,38)/b34-21-/t19?,22-,23+,24+,25?,29+,30+,31-/m1/s1
• InChIKey: KGVHXRBFRXAPHI-LXLWXHQASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263907
• PubChem CID: 16402023

CALCULATED PROPERTIES

• Acid pKa: 3.8792841
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.4735776
• LogD (pH = 7.4): -0.029121969
• Log P: 2.6967633
• Molar Refractivity: 150.008 cm^3
• Polarizability: 58.58445 Å^3
• Polar Surface Area: 137.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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