2-{2-[2-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]propanamido}hexanoic acid

• ChemBase ID: 208933
• Molecular Formular: C32H49N3O6
• Molecular Mass: 571.74796
• Monoisotopic Mass: 571.3621363
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=NOCC(=O)NC(C(=O)NC(C(=O)O)CCCC)C)CC4)CC3)C)CC2)CC[C@@H]1C(=O)C)C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)C(NC(=O)CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C)C
• InChI: InChI=1S/C32H49N3O6/c1-6-7-8-27(30(39)40)34-29(38)19(2)33-28(37)18-41-35-22-13-15-31(4)21(17-22)9-10-23-25-12-11-24(20(3)36)32(25,5)16-14-26(23)31/h17,19,23-27H,6-16,18H2,1-5H3,(H,33,37)(H,34,38)(H,39,40)/t19?,23-,24+,25-,26-,27?,31-,32+/m0/s1
• InChIKey: QUDYJUDXMKCRBJ-MHERPSHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]propanamido}hexanoic acid
• IUPAC Traditional name: 2-{2-[2-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]propanamido}hexanoic acid

Database IDs

• PubChem SID: 164264843
• PubChem CID: 71753215

CALCULATED PROPERTIES

• Acid pKa: 3.9692886
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.619302
• LogD (pH = 7.4): 1.0778178
• Log P: 3.7914588
• Molar Refractivity: 155.4147 cm^3
• Polarizability: 60.966614 Å^3
• Polar Surface Area: 134.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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