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Chemical structure of Dehydrotomatine

GC63403

Dehydrotomatine

Also known as (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Dehydrotomatine is a steroidal glycoalkaloid (SGA)

ChemicalCAS157604-98-3MW1032.17FormulaC50H81NO21
CAS number
157604-98-3
Molecular weight
1032.17
Formula
C50H81NO21
InChIKey
BYMOGFTUZUEFHY-SIUCFGLGSA-N
Catalogue number
GC63403
Brand
GLPBIO
Computed properties PubChem CID 122391230 · XLogP -1.5 · TPSA 338 Ų · H-bond donors 13
XLogP
-1.5
TPSA
338 Ų
H-bond donors
13
H-bond acceptors
22
Rotatable bonds
11
Heavy atoms
72

SMILES C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1

Computed descriptors from PubChem (CID 122391230), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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