methyl 4-hydroxy-1-[2-({[(2R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetyl]pyrrolidine-2-carboxylate

• ChemBase ID: 187169
• Molecular Formular: C27H40N2O6
• Molecular Mass: 488.6163
• Monoisotopic Mass: 488.28863701
• SMILES: N1(C(C(=O)OC)CC(C1)O)C(=O)CON=C1C=C2[C@@](C3C(C4[C@](CC3)(C(CC4)O)C)CC2)(CC1)C
• Canonical SMILES: COC(=O)C1CC(CN1C(=O)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C)O
• InChI: InChI=1S/C27H40N2O6/c1-26-10-8-17(28-35-15-24(32)29-14-18(30)13-22(29)25(33)34-3)12-16(26)4-5-19-20-6-7-23(31)27(20,2)11-9-21(19)26/h12,18-23,30-31H,4-11,13-15H2,1-3H3/t18?,19?,20?,21?,22?,23?,26-,27-/m0/s1
• InChIKey: RKYPLHATGRPXGA-CNKFITGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-1-[2-({[(2R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl 4-hydroxy-1-[2-({[(2R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetyl]pyrrolidine-2-carboxylate

Database IDs

• PubChem SID: 164243079
• PubChem CID: 71753109

CALCULATED PROPERTIES

• Acid pKa: 14.788051
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9596664
• LogD (pH = 7.4): 1.9651202
• Log P: 1.9651902
• Molar Refractivity: 129.8919 cm^3
• Polarizability: 51.25482 Å^3
• Polar Surface Area: 108.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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