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

• ChemBase ID: 210134
• Molecular Formular: C31H40N2O5
• Molecular Mass: 520.6597
• Monoisotopic Mass: 520.29372239
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=NOCC(=O)NC(C(=O)O)c5ccccc5)CC4)CC3)C)CC2)CC[C@@H]1C(=O)C)C
• Canonical SMILES: O=C(NC(c1ccccc1)C(=O)O)CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
• InChI: InChI=1S/C31H40N2O5/c1-19(34)24-11-12-25-23-10-9-21-17-22(13-15-30(21,2)26(23)14-16-31(24,25)3)33-38-18-27(35)32-28(29(36)37)20-7-5-4-6-8-20/h4-8,17,23-26,28H,9-16,18H2,1-3H3,(H,32,35)(H,36,37)/t23-,24+,25-,26-,28?,30-,31+/m0/s1
• InChIKey: ASDBHPOHBLHBDB-IWNHSOKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(1S,2R,10S,11S,14S,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]-2-phenylacetic acid
• IUPAC Traditional name: [2-({[(1S,2R,10S,11S,14S,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](phenyl)acetic acid

Database IDs

• PubChem SID: 164266044
• PubChem CID: 71753234

CALCULATED PROPERTIES

• Acid pKa: 3.2974393
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.9218578
• LogD (pH = 7.4): 1.4947939
• Log P: 4.0967298
• Molar Refractivity: 144.2553 cm^3
• Polarizability: 56.427124 Å^3
• Polar Surface Area: 105.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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