(1S,7aR)-1-hydroxy-7-({[(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoyl]oxy}methyl)-4-methyl-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium iodide

• ChemBase ID: 203648
• Molecular Formular: C16H28INO5
• Molecular Mass: 441.30169
• Monoisotopic Mass: 441.101221
• SMILES: [N+]12([C@H](C(=CC1)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[C@H](CC2)O)C.[I-]
• Canonical SMILES: O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)C.[I-]
• InChI: InChI=1S/C16H28NO5.HI/c1-10(2)16(21,11(3)18)15(20)22-9-12-5-7-17(4)8-6-13(19)14(12)17;/h5,10-11,13-14,18-19,21H,6-9H2,1-4H3;1H/q+1;/p-1/t11-,13+,14-,16+,17?;/m1./s1
• InChIKey: KWKBCWOKPROAKK-YJUMRMJSSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,7aR)-1-hydroxy-7-({[(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoyl]oxy}methyl)-4-methyl-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium iodide
• IUPAC Traditional name: (1S,7aR)-1-hydroxy-7-({[(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoyl]oxy}methyl)-4-methyl-2,3,5,7a-tetrahydro-1H-pyrrolizin-4-ium iodide

Database IDs

• PubChem SID: 164259558
• PubChem CID: 52993946

CALCULATED PROPERTIES

• Acid pKa: 11.333584
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.4534397
• LogD (pH = 7.4): -4.4524918
• Log P: -4.4534516
• Molar Refractivity: 93.8561 cm^3
• Polarizability: 32.639095 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Genuine Natural Compounds