2-{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]propanamido}pentanoic acid

• ChemBase ID: 209740
• Molecular Formular: C31H47N3O7
• Molecular Mass: 573.72078
• Monoisotopic Mass: 573.34140086
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=NOCC(=O)NC(C(=O)NC(C(=O)O)CCC)C)CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: CCCC(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@]2(O)C(=O)C)C)C)C
• InChI: InChI=1S/C31H47N3O7/c1-6-7-25(28(38)39)33-27(37)18(2)32-26(36)17-41-34-21-10-13-29(4)20(16-21)8-9-22-23(29)11-14-30(5)24(22)12-15-31(30,40)19(3)35/h16,18,22-25,40H,6-15,17H2,1-5H3,(H,32,36)(H,33,37)(H,38,39)/t18?,22-,23+,24+,25?,29+,30+,31+/m1/s1
• InChIKey: JLJKKFQQVJVIEC-ZRHCRAMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{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]propanamido}pentanoic acid
• IUPAC Traditional name: 2-{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]propanamido}pentanoic acid

Database IDs

• PubChem SID: 164265650
• PubChem CID: 71753226

CALCULATED PROPERTIES

• Acid pKa: 3.8885882
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 1.3572897
• LogD (pH = 7.4): -0.14520977
• Log P: 2.5748844
• Molar Refractivity: 152.2137 cm^3
• Polarizability: 59.78039 Å^3
• Polar Surface Area: 154.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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