ESCIN IV

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C52H82O24
Molecular Weight	1091.1931
Optical Activity	UNSPECIFIED
Defined Stereocenters	27 / 27
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(O)=O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C

InChI

InChIKey=DZYIELHHBYOOQY-HENVUBSDSA-N

InChI=1S/C52H82O24/c1-21(57)69-41-42(70-22(2)58)52(20-56)24(15-47(41,3)4)23-9-10-28-48(5)13-12-30(49(6,19-55)27(48)11-14-50(28,7)51(23,8)16-29(52)59)73-46-39(75-45-36(65)34(63)32(61)26(18-54)72-45)37(66)38(40(76-46)43(67)68)74-44-35(64)33(62)31(60)25(17-53)71-44/h9,24-42,44-46,53-56,59-66H,10-20H2,1-8H3,(H,67,68)/t24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,44-,45-,46+,48-,49+,50+,51+,52-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C52H82O24
Molecular Weight	1091.1931
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	27 / 27
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 22:52:14 GMT 2025` Edited by `admin` on `Mon Mar 31 22:52:14 GMT 2025`
Record UNII	PA6JDT4536
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ESCIN IV

Common Name

English

.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,4.BETA.,16.ALPHA.,21.BETA.,22.ALPHA.)-21,22-BIS(ACETYLOXY)-16,23,28-TRIHYDROXYOLEAN-12-EN-3-YL O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->4))-

Preferred Name

English

3.BETA.-(2-O,4-O-BIS(.BETA.-D-GLUCOPYRANOSYL)-.BETA.-D-GLUCOPYRANURONOSYLOXY)OLEAN-12-ENE-16.ALPHA.,21.BETA.,22.ALPHA.,24,28-PENTOL 21,22-DIACETATE

Common Name

English

Code System Code Type Description

PUBCHEM

91864489

Created by admin on Mon Mar 31 22:52:14 GMT 2025 , Edited by admin on Mon Mar 31 22:52:14 GMT 2025

PRIMARY

CAS

219944-22-6

Created by admin on Mon Mar 31 22:52:14 GMT 2025 , Edited by admin on Mon Mar 31 22:52:14 GMT 2025

PRIMARY

FDA UNII

PA6JDT4536

Created by admin on Mon Mar 31 22:52:14 GMT 2025 , Edited by admin on Mon Mar 31 22:52:14 GMT 2025

PRIMARY

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ESCIN

PARENT -> ACTIVE CONSTITUENT ALWAYS PRESENT