ISOESCIN IA

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C55H86O24
Molecular Weight	1131.2569
Optical Activity	UNSPECIFIED
Defined Stereocenters	27 / 27
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@@]8(O[C@H]1[C@H](O)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]([H])(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C6[C@]7([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C\C)[C@H](O)[C@]7(COC(C)=O)[C@H](O)C[C@@]56C)[C@@]3(C)CO)O[C@@H]1C(O)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O

InChI

InChIKey=YOSIWGSGLDDTHJ-IVKVKCDBSA-N

InChI=1S/C55H86O24/c1-10-23(2)46(71)79-44-43(68)55(22-72-24(3)59)26(17-50(44,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)60)75-49-41(77-48-38(66)36(64)34(62)28(20-57)74-48)39(67)40(42(78-49)45(69)70)76-47-37(65)35(63)33(61)27(19-56)73-47/h10-11,26-44,47-49,56-58,60-68H,12-22H2,1-9H3,(H,69,70)/b23-10+/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C55H86O24
Molecular Weight	1131.2569
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	27 / 27
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 10:28:58 UTC 2023` Edited by `admin` on `Sat Dec 16 10:28:58 UTC 2023`
Record UNII	8V9S680B81
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ISOESCIN IA

Common Name

English

AESCIN C

Common Name

English

ESCIN IVA

Common Name

English

.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,4.BETA.,16.ALPHA.,21.BETA.,22.ALPHA.)-28-(ACETYLOXY)-16,22,23-TRIHYDROXY-21-(((2E)-2-METHYL-1-OXO-2-BUTEN-1-YL)OXY)OLEAN-12-EN-3-YL O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->4))-

Systematic Name

English

ISOESCIN IA (CONSTITUENT OF HORSE CHESTNUT) [DSC]

Common Name

English

Code System Code Type Description

PUBCHEM

6476032

Created by admin on Sat Dec 16 10:28:58 UTC 2023 , Edited by admin on Sat Dec 16 10:28:58 UTC 2023

PRIMARY

CAS

219944-39-5

Created by admin on Sat Dec 16 10:28:58 UTC 2023 , Edited by admin on Sat Dec 16 10:28:58 UTC 2023

PRIMARY

FDA UNII

8V9S680B81

Created by admin on Sat Dec 16 10:28:58 UTC 2023 , Edited by admin on Sat Dec 16 10:28:58 UTC 2023

PRIMARY

Related Record Type Details


					3C18L6RJAZ

HORSE CHESTNUT

PARENT -> CONSTITUENT ALWAYS PRESENT

Qualification:

USP