4-carbamoyl-2-{2-[2-({[(2R,5E,10R,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-methylbutanamido}butanoic acid

• ChemBase ID: 203448
• Molecular Formular: C33H48N4O7
• Molecular Mass: 612.75682
• Monoisotopic Mass: 612.3522999
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)NC(C(=O)O)CCC(=O)N)C(C)C)/CC2)CC[C@@H]2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: CC(C(C(=O)NC(C(=O)O)CCC(=O)N)NC(=O)CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1C2CC[C@]2(C1CC[C@]2(O)C#C)C)C)C
• InChI: InChI=1S/C33H48N4O7/c1-6-33(43)16-13-24-22-8-7-20-17-21(11-14-31(20,4)23(22)12-15-32(24,33)5)37-44-18-27(39)36-28(19(2)3)29(40)35-25(30(41)42)9-10-26(34)38/h1,17,19,22-25,28,43H,7-16,18H2,2-5H3,(H2,34,38)(H,35,40)(H,36,39)(H,41,42)/b37-21+/t22-,23?,24?,25?,28?,31+,32+,33-/m1/s1
• InChIKey: KNRYIIYGPWGEQP-QVZQOIEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoyl-2-{2-[2-({[(2R,5E,10R,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-methylbutanamido}butanoic acid
• IUPAC Traditional name: 4-carbamoyl-2-{2-[2-({[(2R,5E,10R,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-methylbutanamido}butanoic acid

Database IDs

• PubChem SID: 164259358
• PubChem CID: 16400745

CALCULATED PROPERTIES

• Acid pKa: 3.8816338
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 0.19680016
• LogD (pH = 7.4): -1.2836199
• Log P: 1.4166211
• Molar Refractivity: 162.4912 cm^3
• Polarizability: 63.511913 Å^3
• Polar Surface Area: 180.41 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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