3-(2,2-dimethyloxan-4-yl)-3-[2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]propanoic acid

• ChemBase ID: 198693
• Molecular Formular: C32H48N2O6
• Molecular Mass: 556.73332
• Monoisotopic Mass: 556.35123727
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(CC(=O)O)C3CC(OCC3)(C)C)/C=C2)CCC2C1CC[C@]1(C2CC[C@@]1(O)C)C)C
• Canonical SMILES: O=C(NC(C1CCOC(C1)(C)C)CC(=O)O)CO/N=C/1\C=C[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C32H48N2O6/c1-29(2)18-20(11-15-39-29)26(17-28(36)37)33-27(35)19-40-34-22-8-12-30(3)21(16-22)6-7-23-24(30)9-13-31(4)25(23)10-14-32(31,5)38/h8,12,16,20,23-26,38H,6-7,9-11,13-15,17-19H2,1-5H3,(H,33,35)(H,36,37)/t20?,23?,24?,25?,26?,30-,31-,32-/m0/s1
• InChIKey: ZKLSMMQOZBNCNB-UJPBJNECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethyloxan-4-yl)-3-[2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]propanoic acid
• IUPAC Traditional name: 3-(2,2-dimethyloxan-4-yl)-3-[2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]propanoic acid

Database IDs

• PubChem SID: 164254603
• PubChem CID: 16399229

CALCULATED PROPERTIES

• Acid pKa: 4.4483013
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.5082397
• LogD (pH = 7.4): 0.8025149
• Log P: 3.253198
• Molar Refractivity: 154.0735 cm^3
• Polarizability: 60.01199 Å^3
• Polar Surface Area: 117.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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