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Chemical structure of Pseudoprotogracillin

GC39139

Pseudoprotogracillin

Also known as (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Pseudoprotogracillin is a steroidal saponin isolated Dioscoreae species

ChemicalCAS637349-03-2MW1047.18FormulaC51H82O22
CAS number
637349-03-2
Molecular weight
1047.18
Formula
C51H82O22
Solubility
Soluble in DMSO
InChIKey
JNZLXJWNXMGDGS-CRPAHPMISA-N
Catalogue number
GC39139
Brand
GLPBIO
Computed properties PubChem CID 11240167 · XLogP -1 · TPSA 346 Ų · H-bond donors 13
XLogP
-1
TPSA
346 Ų
H-bond donors
13
H-bond acceptors
22
Rotatable bonds
15
Heavy atoms
73

SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)C[C@H]7[C@@H]6C(=C(O7)CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O

Computed descriptors from PubChem (CID 11240167), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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