4-[2-({[(1S,2R,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]-2-hydroxy-3,3-dimethylbutanoic acid

• ChemBase ID: 208030
• Molecular Formular: C29H42N2O6
• Molecular Mass: 514.65358
• Monoisotopic Mass: 514.30428707
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NCC(C(C(=O)O)O)(C)C)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=NOCC(=O)NCC(C(C(=O)O)O)(C)C)CC[C@]12C
• InChI: InChI=1S/C29H42N2O6/c1-6-29(36)14-11-22-20-8-7-18-15-19(9-12-27(18,4)21(20)10-13-28(22,29)5)31-37-16-23(32)30-17-26(2,3)24(33)25(34)35/h1,15,20-22,24,33,36H,7-14,16-17H2,2-5H3,(H,30,32)(H,34,35)/t20-,21+,22+,24?,27+,28+,29-/m1/s1
• InChIKey: NBPJXQDAKDHJEV-GJAMNIIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-({[(1S,2R,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]-2-hydroxy-3,3-dimethylbutanoic acid
• IUPAC Traditional name: 4-[2-({[(1S,2R,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]-2-hydroxy-3,3-dimethylbutanoic acid

Database IDs

• PubChem SID: 164263940
• PubChem CID: 71753193

CALCULATED PROPERTIES

• Acid pKa: 3.853049
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.95505303
• LogD (pH = 7.4): -0.503526
• Log P: 2.1815538
• Molar Refractivity: 138.754 cm^3
• Polarizability: 54.307655 Å^3
• Polar Surface Area: 128.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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