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Chemical structure of Edpetiline

GC38090

Edpetiline

Also known as (1R,2S,6S,9S,10S,11S,14S,15S,18S,20S,23R,24S)-10-hydroxy-6,10,23-trimethyl-20-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

Edpetiline is a principal alkaloid from P

ChemicalCAS32685-93-1MW591.78FormulaC33H53NO8
CAS number
32685-93-1
Molecular weight
591.78
Formula
C33H53NO8
Solubility
DMSO ： 33·33 mg/mL (56·32 mM; ultrasonic and warming and heat to 60°C)
InChIKey
DHQFYEJMFMYGCV-RRIRULBESA-N
Catalogue number
GC38090
Brand
GLPBIO
Computed properties PubChem CID 90479257 · XLogP 2.3 · TPSA 140 Ų · H-bond donors 5
XLogP
2.3
TPSA
140 Ų
H-bond donors
5
H-bond acceptors
9
Rotatable bonds
3
Heavy atoms
42

SMILES C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)(C)O

Computed descriptors from PubChem (CID 90479257), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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