1-[2-({[(2R,5Z,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase ID: 199939
• Molecular Formular: C28H38N2O6
• Molecular Mass: 498.61112
• Monoisotopic Mass: 498.27298695
• SMILES: N1(C(C(=O)O)CC(C1)O)C(=O)CO/N=C/1\C=C2[C@@](C3C(C4[C@@]([C@@](C#C)(CC4)O)(CC3)C)CC2)(CC1)C
• Canonical SMILES: C#C[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=C/C(=N\OCC(=O)N3CC(CC3C(=O)O)O)/CC[C@]12C
• InChI: InChI=1S/C28H38N2O6/c1-4-28(35)12-9-22-20-6-5-17-13-18(7-10-26(17,2)21(20)8-11-27(22,28)3)29-36-16-24(32)30-15-19(31)14-23(30)25(33)34/h1,13,19-23,31,35H,5-12,14-16H2,2-3H3,(H,33,34)/b29-18-/t19?,20?,21?,22?,23?,26-,27-,28+/m0/s1
• InChIKey: QHCQNAGGXZTXNU-WGCJKDKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[(2R,5Z,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)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[2-({[(2R,5Z,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)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164255849
• PubChem CID: 16399519

CALCULATED PROPERTIES

• Acid pKa: 3.173855
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.028691959
• LogD (pH = 7.4): -1.4053262
• Log P: 1.2207729
• Molar Refractivity: 132.5926 cm^3
• Polarizability: 51.754642 Å^3
• Polar Surface Area: 119.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds