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

• ChemBase ID: 210904
• Molecular Formular: C26H38N2O6
• Molecular Mass: 474.58972
• Monoisotopic Mass: 474.27298695
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=NOCC(=O)NC(C(=O)O)CO)CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: OCC(C(=O)O)NC(=O)CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2C(=O)C)C)C
• InChI: InChI=1S/C26H38N2O6/c1-15(30)19-6-7-20-18-5-4-16-12-17(28-34-14-23(31)27-22(13-29)24(32)33)8-10-25(16,2)21(18)9-11-26(19,20)3/h12,18-22,29H,4-11,13-14H2,1-3H3,(H,27,31)(H,32,33)/t18-,19?,20-,21-,22?,25-,26+/m0/s1
• InChIKey: ZLCYIEHMEHJOFC-QYMRSHLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(1S,2R,10S,11S,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]-3-hydroxypropanoic acid
• IUPAC Traditional name: 2-[2-({[(1S,2R,10S,11S,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]-3-hydroxypropanoic acid

Database IDs

• PubChem SID: 164266814
• PubChem CID: 71753249

CALCULATED PROPERTIES

• Acid pKa: 3.1759658
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.35088164
• LogD (pH = 7.4): -0.96851605
• Log P: 1.5762165
• Molar Refractivity: 125.935 cm^3
• Polarizability: 49.350624 Å^3
• Polar Surface Area: 125.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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