2-[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]-4-methylpentanoic acid

• ChemBase ID: 208111
• Molecular Formular: C29H42N2O5
• Molecular Mass: 498.65418
• Monoisotopic Mass: 498.30937245
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NC(C(=O)O)CC(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)NC(C(=O)O)CC(C)C)CC[C@]12C
• InChI: InChI=1S/C29H42N2O5/c1-6-29(35)14-11-23-21-8-7-19-16-20(9-12-27(19,4)22(21)10-13-28(23,29)5)31-36-17-25(32)30-24(26(33)34)15-18(2)3/h1,16,18,21-24,35H,7-15,17H2,2-5H3,(H,30,32)(H,33,34)/t21-,22+,23+,24?,27+,28+,29-/m1/s1
• InChIKey: DXDKYFIPLDXNTI-ZQHVXVDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[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]-4-methylpentanoic acid
• IUPAC Traditional name: 2-[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]-4-methylpentanoic acid

Database IDs

• PubChem SID: 164264021
• PubChem CID: 71753198

CALCULATED PROPERTIES

• Acid pKa: 3.999818
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.400984
• LogD (pH = 7.4): 0.8415677
• Log P: 3.547382
• Molar Refractivity: 137.2592 cm^3
• Polarizability: 53.664513 Å^3
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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