ESCULEOSIDE A

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C58H95NO29
Molecular Weight	1270.3642
Optical Activity	( - )
Defined Stereocenters	37 / 37
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@]6(NC[C@@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C[C@@H]6OC(C)=O)O2)O[C@]8([H])O[C@H](CO)[C@H](O[C@]9([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]%10([H])OC[C@@H](O)[C@H](O)[C@H]%10O)[C@H]9O[C@]%11([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]8O

InChI

InChIKey=VSQBWNYALURFOT-ZSFCQSFNSA-N

InChI=1S/C58H95NO29/c1-21-36-30(88-58(21)35(79-22(2)64)11-23(14-59-58)19-77-51-45(74)41(70)38(67)31(15-60)81-51)13-28-26-6-5-24-12-25(7-9-56(24,3)27(26)8-10-57(28,36)4)80-53-47(76)43(72)48(34(18-63)84-53)85-55-50(87-54-46(75)42(71)39(68)32(16-61)82-54)49(40(69)33(17-62)83-55)86-52-44(73)37(66)29(65)20-78-52/h21,23-55,59-63,65-76H,5-20H2,1-4H3/t21-,23-,24-,25-,26+,27-,28-,29+,30-,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43+,44+,45+,46+,47+,48-,49-,50+,51+,52-,53+,54-,55-,56-,57-,58-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C58H95NO29
Molecular Weight	1270.3642
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	37 / 37
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 17:29:19 GMT 2023` Edited by `admin` on `Sat Dec 16 17:29:19 GMT 2023`
Record UNII	G4UT79K5T5
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ESCULEOSIDE A

Common Name

English

(3.BETA.,5.ALPHA.,22.ALPHA.,23S,25S)-23-(ACETYLOXY)-27-(.BETA.-D-GLUCOPYRANOSYLOXY)SPIROSOLAN-3-YL O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-O-(.BETA.-D-XYLOPYRANOSYL-(1->3))-O-.BETA.-D-GLUCOPYRANOSYL-(1->4)-.BETA.-D-GALACTOPYRANOSIDE

Systematic Name

English

[(1R,3'S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]ox

Systematic Name

English

3-O-.BETA.-LYCOTETRAOSYL (5S,22S,23S,25S)-23-ACETOXY-3.BETA.,27-DIHYDROXYSPIROSOLANE 27-O-.BETA.-D-GLUCOPYRANOSIDE

Systematic Name

English

Code System Code Type Description

WIKIPEDIA

Esculeoside A