2-[2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-methylbutanoic acid

• ChemBase ID: 209331
• Molecular Formular: C28H42N2O6
• Molecular Mass: 502.64288
• Monoisotopic Mass: 502.30428707
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=NOCC(=O)NC(C(=O)O)C(C)C)CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: O=C(NC(C(=O)O)C(C)C)CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C28H42N2O6/c1-16(2)24(25(33)34)29-23(32)15-36-30-19-8-11-26(4)18(14-19)6-7-20-21(26)9-12-27(5)22(20)10-13-28(27,35)17(3)31/h14,16,20-22,24,35H,6-13,15H2,1-5H3,(H,29,32)(H,33,34)/t20-,21+,22+,24?,26+,27+,28+/m1/s1
• InChIKey: MAMQACNXCBNHTD-UZOYSNKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-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-methylbutanoic acid
• IUPAC Traditional name: 2-[2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-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-methylbutanoic acid

Database IDs

• PubChem SID: 164265241
• PubChem CID: 71753222

CALCULATED PROPERTIES

• Acid pKa: 3.9501255
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.8448218
• LogD (pH = 7.4): 0.32520336
• Log P: 3.0191047
• Molar Refractivity: 134.7869 cm^3
• Polarizability: 53.018852 Å^3
• Polar Surface Area: 125.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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