1-{2-[2-({[(2R,5E,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}pyrrolidine-2-carboxylic acid

• ChemBase ID: 211227
• Molecular Formular: C33H47N3O6
• Molecular Mass: 581.74278
• Monoisotopic Mass: 581.34648624
• 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)CCC1
• Canonical SMILES: C#C[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=C/C(=N/OCC(=O)NC(C(=O)N3CCCC3C(=O)O)C(C)C)/CC[C@]12C
• InChI: InChI=1S/C33H47N3O6/c1-6-33(41)16-13-25-23-10-9-21-18-22(11-14-31(21,4)24(23)12-15-32(25,33)5)35-42-19-27(37)34-28(20(2)3)29(38)36-17-7-8-26(36)30(39)40/h1,18,20,23-26,28,41H,7-17,19H2,2-5H3,(H,34,37)(H,39,40)/b35-22+/t23?,24?,25?,26?,28?,31-,32-,33+/m0/s1
• InChIKey: ZRFNLVFXMGHTOG-QMUIMTKISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-({[(2R,5E,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}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-{2-[2-({[(2R,5E,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}pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164267137
• PubChem CID: 16403740

CALCULATED PROPERTIES

• Acid pKa: 3.9373858
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.6864545
• LogD (pH = 7.4): 0.17278236
• Log P: 2.8758867
• Molar Refractivity: 157.5677 cm^3
• Polarizability: 61.53539 Å^3
• Polar Surface Area: 128.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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