methyl 1-[2-({[(2R,14R,15S)-14-acetyl-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: 200635
• Molecular Formular: C29H42N2O6
• Molecular Mass: 514.65358
• Monoisotopic Mass: 514.30428707
• SMILES: [C@]12([C@](CCC1C1C([C@@]3(C(=C/C(=N\OCC(=O)N4C(C(=O)OC)CCC4)/CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: COC(=O)C1CCCN1C(=O)CO/N=C\1/CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C29H42N2O6/c1-18(32)29(35)14-11-23-21-8-7-19-16-20(9-12-27(19,2)22(21)10-13-28(23,29)3)30-37-17-25(33)31-15-5-6-24(31)26(34)36-4/h16,21-24,35H,5-15,17H2,1-4H3/t21?,22?,23?,24?,27-,28-,29-/m0/s1
• InChIKey: HNVKQHIRCIHFPJ-FNJFFELTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[2-({[(2R,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)acetyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl 1-[2-({[(2R,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)acetyl]pyrrolidine-2-carboxylate

Database IDs

• PubChem SID: 164256545
• PubChem CID: 42648584

CALCULATED PROPERTIES

• Acid pKa: 12.699596
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1427958
• LogD (pH = 7.4): 3.1485674
• Log P: 3.1486437
• Molar Refractivity: 138.2495 cm^3
• Polarizability: 54.381935 Å^3
• Polar Surface Area: 105.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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