HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
Huagongshe Open Program：[email protected]AI access: llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.7.8
  1. Home
  2. /Compound

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[(1R,2S,4S,5'R,6S,6'R,7S,8S,9S,12S,13R,16S)-8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate

HCID 178964483
NotesReactions
Basic informationOverviewNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
CO[C@@H]1O[C@]2(CC[C@H]1C)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C
InChIKey
LBRIWUZLQKQROA-NABAHISDSA-N
Molecular formula
C48H76O20
Average molar mass
973.1 g/mol
Monoisotopic mass
972.49299483

Overview

[(25R,26R)-17alpha-Hydroxy-26-methoxyspirosta-5-ene-3beta-yl]2-O-alpha-L-rhamnopyranosyl-4-O-(6-O-acetyl-beta-D-glucopyranosyl)-beta-D-glucopyranoside has been reported in Lilium candidum with data available.

Names & identifiers

Preferred name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[(1R,2S,4S,5'R,6S,6'R,7S,8S,9S,12S,13R,16S)-8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
IUPAC
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[(1R,2S,4S,5'R,6S,6'R,7S,8S,9S,12S,13R,16S)-8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate

Database identifiers

Nikkaji
J1.010.076C

Properties

Computed structural properties

XLogP
-0.4
Topological polar surface area
291 Ų
Hydrogen bond donors
9
Hydrogen bond acceptors
20
Rotatable bonds
11
Heavy atoms
68
Formal charge
0
Complexity
1,840

Related reactions

0 records
New reaction record

No reaction records under the current filter.

Compound notes

Loading…

On this pageBasic informationOverviewNames & identifiersPropertiesRelated reactionsCompound notes