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Symphytine

CAT: 1596-AR-S11145-04Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-S11145-04Size:100 Units
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CAS Number
22571-95-5
Molecular Formula
C20H31NO6
Molecular Weight
381.47
API Name
Symphytine

Chemical Information

Symphytine

Symphytine is a but-2-enoate ester obtained by formal condensation of the carboxy group of (2E)-2-methylbut-2-enoic acid with the 1-hydroxy group of (1R,7aR)-7-({[(2S,3S)-2,3-dihydroxy-2-isopropylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-ol. It is a member of pyrrolizines and a but-2-enoate ester.

CAS Number22571-95-5
PubChem CID5281754
IUPAC Name[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
Molecular FormulaC20H31NO6
Molecular Weight381.5
XLogP1.3
Topological Polar Surface Area96.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count27
Formal Charge0
Complexity640
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
InChI
InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16+,17+,20-/m0/s1
InChIKey
MVWPTZQHBOWRTF-SMLWLWDZSA-N
Chemical Structure
2D Structure
2D structure of Symphytine
CAS: 22571-95-5
CID: 5281754
Formula: C20H31NO6
MW: 381.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight381.5
XLogP31.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass381.21513771
Monoisotopic Mass381.21513771
Topological Polar Surface Area96.3 Ų
Heavy Atom Count27
Formal Charge0
Complexity640
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

Alternative Products

CatalogName
MBS5784255Symphytine

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