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]pentanedioic acid

• ChemBase ID: 210193
• Molecular Formular: C28H40N2O8
• Molecular Mass: 532.6258
• Monoisotopic Mass: 532.27846625
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=NOCC(=O)NC(C(=O)O)CCC(=O)O)CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: O=C(NC(C(=O)O)CCC(=O)O)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/C28H40N2O8/c1-16(31)28(37)13-10-21-19-5-4-17-14-18(8-11-26(17,2)20(19)9-12-27(21,28)3)30-38-15-23(32)29-22(25(35)36)6-7-24(33)34/h14,19-22,37H,4-13,15H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t19-,20+,21+,22?,26+,27+,28+/m1/s1
• InChIKey: RBABBIFBGXJHEC-ADWJXNHJSA-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]pentanedioic 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]pentanedioic acid

Database IDs

• PubChem SID: 164266103
• PubChem CID: 71753235

CALCULATED PROPERTIES

• Acid pKa: 3.052823
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -1.3464803
• LogD (pH = 7.4): -4.2446127
• Log P: 1.5714247
• Molar Refractivity: 136.5817 cm^3
• Polarizability: 53.616657 Å^3
• Polar Surface Area: 162.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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