1-{2-[2-({[(2R,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-methylbutanoyl}-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase ID: 211112
• Molecular Formular: C33H47N3O7
• Molecular Mass: 597.74218
• Monoisotopic Mass: 597.34140086
• SMILES: N1(C(=O)C(NC(=O)CO/N=C\2/C=C3[C@@](C4C(C5[C@@]([C@@](C#C)(CC5)O)(CC4)C)CC3)(CC2)C)C(C)C)C(C(=O)O)CC(C1)O
• Canonical SMILES: C#C[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=C/C(=N/OCC(=O)NC(C(=O)N3CC(CC3C(=O)O)O)C(C)C)/CC[C@]12C
• InChI: InChI=1S/C33H47N3O7/c1-6-33(42)14-11-25-23-8-7-20-15-21(9-12-31(20,4)24(23)10-13-32(25,33)5)35-43-18-27(38)34-28(19(2)3)29(39)36-17-22(37)16-26(36)30(40)41/h1,15,19,22-26,28,37,42H,7-14,16-18H2,2-5H3,(H,34,38)(H,40,41)/t22?,23?,24?,25?,26?,28?,31-,32-,33+/m0/s1
• InChIKey: CISVREYUELBLRR-WEEKOBNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-({[(2R,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]-3-methylbutanoyl}-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-{2-[2-({[(2R,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]-3-methylbutanoyl}-4-hydroxypyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164267022
• PubChem CID: 16403669

CALCULATED PROPERTIES

• Acid pKa: 3.8446472
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 0.44109106
• LogD (pH = 7.4): -1.0142926
• Log P: 1.6788733
• Molar Refractivity: 158.8856 cm^3
• Polarizability: 62.184418 Å^3
• Polar Surface Area: 148.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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