3-[2-({[(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(2,2-dimethyloxan-4-yl)propanoic acid

• ChemBase ID: 201908
• Molecular Formular: C33H50N2O6
• Molecular Mass: 570.7599
• Monoisotopic Mass: 570.36688733
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=NOCC(=O)NC(CC(=O)O)C5CC(OCC5)(C)C)CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: O=C(NC(C1CCOC(C1)(C)C)CC(=O)O)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2C(=O)C)C)C
• InChI: InChI=1S/C33H50N2O6/c1-20(36)25-8-9-26-24-7-6-22-16-23(10-13-32(22,4)27(24)11-14-33(25,26)5)35-41-19-29(37)34-28(17-30(38)39)21-12-15-40-31(2,3)18-21/h16,21,24-28H,6-15,17-19H2,1-5H3,(H,34,37)(H,38,39)/t21?,24?,25?,26?,27?,28?,32-,33+/m0/s1
• InChIKey: DUFLDRKJKWPJLH-JNTHUHRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({[(2R,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-(2,2-dimethyloxan-4-yl)propanoic acid
• IUPAC Traditional name: 3-[2-({[(2R,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-(2,2-dimethyloxan-4-yl)propanoic acid

Database IDs

• PubChem SID: 164257818
• PubChem CID: 71753175

CALCULATED PROPERTIES

• Acid pKa: 4.304827
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.9894526
• LogD (pH = 7.4): 1.2838782
• Log P: 3.9201992
• Molar Refractivity: 156.6175 cm^3
• Polarizability: 61.549835 Å^3
• Polar Surface Area: 114.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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