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Strictosidine

CAT: 1299-RM-S202800-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-S202800-02Size:25 mg
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CAS Number
20824-29-7
Synonyms
Methyl (2S,3R,4S) -4- (((S) -2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl) methyl) -2- (((2S,3R,4S,5S,6R) -3,4,5-trihydroxy-6- (hydroxymethyl) tetrahydro-2H-pyran-2-yl) oxy) -3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate
Molecular Formula
C27H34N2O9
Molecular Weight
530.57
Target Alternative Name
Strictosidine
Product Name Synonym
Methyl (2S,3R,4S) -4- (((S) -2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl) methyl) -2- (((2S,3R,4S,5S,6R) -3,4,5-trihydroxy-6- (hydroxymethyl) tetrahydro-2H-pyran-2-yl) oxy) -3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate

Chemical Information

Strictosidine

3alpha(S)-strictosidine is a beta-D-glucoside, a methyl ester, an alkaloid ester and an indole alkaloid. It is a conjugate base of a 3alpha(S)-strictosidinium(1+).

CAS Number20824-29-7
PubChem CID161336
IUPAC Namemethyl (2S,3R,4S)-3-ethenyl-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
Molecular FormulaC27H34N2O9
Molecular Weight530.6
XLogP0.6
Topological Polar Surface Area163
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity887
SMILES
COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CCN2)C4=CC=CC=C4N3)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1
InChIKey
XBAMJZTXGWPTRM-NTXHKPOFSA-N
Chemical Structure
2D Structure
2D structure of Strictosidine
CAS: 20824-29-7
CID: 161336
Formula: C27H34N2O9
MW: 530.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight530.6
XLogP30.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass530.22643067
Monoisotopic Mass530.22643067
Topological Polar Surface Area163 Ų
Heavy Atom Count38
Formal Charge0
Complexity887
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5787372Strictosidine
582871Strictosidine discontinued
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MBS1112707-01Recombinant Rauvolfia mannii Strictosidine synthase (STR1)
MBS1151399-01Recombinant Arabidopsis thaliana Strictosidine synthase 1 (SS1)
MBS1128315-01Recombinant Arabidopsis thaliana Strictosidine synthase 3 (SS3)
586414-01Strictosidine Synthase, Recombinant, Rauvolfia serpentina, aa23-344, His-Tag, Myc-Tag

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