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Echimidine Impurity 2

CAT: 1299-RM-E030802-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E030802-03Size:50 mg
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CAS Number
520-68-3
Synonyms
(1R,7aR) -7- ((((R) -2,3-dihydroxy-2- ((S) -1-hydroxyethyl) -3-methylbutanoyl) oxy) methyl) -2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (Z) -2-methylbut-2-enoate
Molecular Formula
C20H31NO7
Molecular Weight
397.47
Target Alternative Name
Echimidine
Product Name Synonym
(1R,7aR) -7- ((((R) -2,3-dihydroxy-2- ((S) -1-hydroxyethyl) -3-methylbutanoyl) oxy) methyl) -2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (Z) -2-methylbut-2-enoate

Chemical Information

Echimidine

Echimidine is a member of pyrrolizines.

CAS Number520-68-3
PubChem CID5281729
IUPAC Name[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
Molecular FormulaC20H31NO7
Molecular Weight397.5
XLogP-0.1
Topological Polar Surface Area117
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count28
Formal Charge0
Complexity684
SMILES
C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)O)O
InChI
InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20-/m0/s1
InChIKey
HRSGCYGUWHGOPY-LYHHMGRNSA-N
Chemical Structure
2D Structure
2D structure of Echimidine
CAS: 520-68-3
CID: 5281729
Formula: C20H31NO7
MW: 397.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight397.5
XLogP3-0.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass397.21005233
Monoisotopic Mass397.21005233
Topological Polar Surface Area117 Ų
Heavy Atom Count28
Formal Charge0
Complexity684
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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