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-hydroxybutanoic acid

• ChemBase ID: 209108
• Molecular Formular: C27H40N2O7
• Molecular Mass: 504.6157
• Monoisotopic Mass: 504.28355163
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=NOCC(=O)NC(C(=O)O)C(O)C)CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: O=C(NC(C(=O)O)C(O)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/C27H40N2O7/c1-15(30)23(24(33)34)28-22(32)14-36-29-18-7-10-25(3)17(13-18)5-6-19-20(25)8-11-26(4)21(19)9-12-27(26,35)16(2)31/h13,15,19-21,23,30,35H,5-12,14H2,1-4H3,(H,28,32)(H,33,34)/t15?,19-,20+,21+,23?,25+,26+,27+/m1/s1
• InChIKey: AIIRGQACJUSJNF-HIABWVPSSA-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-hydroxybutanoic 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-hydroxybutanoic acid

Database IDs

• PubChem SID: 164265018
• PubChem CID: 71753219

CALCULATED PROPERTIES

• Acid pKa: 3.2035313
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 0.1049886
• LogD (pH = 7.4): -1.2749318
• Log P: 1.3368095
• Molar Refractivity: 131.7538 cm^3
• Polarizability: 51.83874 Å^3
• Polar Surface Area: 145.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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