(1S,7aR)-7-({[(2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2Z)-2-methylbut-2-enoate

• ChemBase ID: 204354
• Molecular Formular: C21H33NO7
• Molecular Mass: 411.48922
• Monoisotopic Mass: 411.2257024
• SMILES: [C@](C(=O)OCC1=CCN2[C@H]1[C@@H](OC(=O)/C(=C\C)/C)CC2)(C(O)(C)C)([C@@H](OC)C)O
• Canonical SMILES: CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)O)C
• InChI: InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16-,17+,21-/m0/s1
• InChIKey: QHOZSLCIKHUPSU-LPLKQDONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,7aR)-7-({[(2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2Z)-2-methylbut-2-enoate
• IUPAC Traditional name: (1S,7aR)-7-({[(2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2Z)-2-methylbut-2-enoate

Database IDs

• PubChem SID: 164260264
• PubChem CID: 5281735

CALCULATED PROPERTIES

• Acid pKa: 10.53819
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.31242236
• LogD (pH = 7.4): 1.1386415
• Log P: 1.3276953
• Molar Refractivity: 108.1286 cm^3
• Polarizability: 42.517567 Å^3
• Polar Surface Area: 105.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds