(+)-Intermedine
[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
Molecular Identity
(+)-Intermedine
[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
PubChem CID: 114843
Intermedine is a carboxylic ester compound formed from condensation between retronecine and (2S,3R)-2,3-dihydroxy-2-isopropylbutanoic acid. It is a carboxylic ester, an azabicycloalkane and a member of pyrrolizines.
2D Structure
Properties
C15H25NO5
Molecular Formula
299.36
Molecular Weight
g/mol
299.1733
Exact Mass
Da
-0.4
XLogP
Drug-like (Lipinski: < 5)
90.2
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
6
H-Bond Acceptors
436
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)OIsomeric SMILES
SMILES: C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)OSynonyms(20)
Intermedine(+)-Intermedine10285-06-0IntermedinumIntermedina9-(+)-TrachelanthylretronecineDLC9FEP81AINTERMEDINE, (+)-CHEBI:5941[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoateDTXSID001020073Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, (1R-(1alpha,7(2S*,3R*),7abeta))-[(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolo[1,2-a]pyrrol-7-yl]methyl (2S,3R)-2,3-dihydroxy-2-isopropylbutanoate((1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolo(1,2-a)pyrrol-7-yl)methyl (2S,3R)-2,3-dihydroxy-2-isopropylbutanoate((7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2S)-2-hydroxy-2-((1R)-1-hydroxyethyl)-3-methylbutanoate
Data from PubChem (NCBI)
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