ESCIN IIA

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C54H84O23
Molecular Weight	1101.231
Optical Activity	UNSPECIFIED
Defined Stereocenters	26 / 26
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@@]12CC(C)(C)[C@@H](OC(=O)C(\C)=C\C)[C@H](OC(C)=O)[C@]1(CO)[C@H](O)C[C@]3(C)C2=CC[C@]4([H])[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]8OC[C@@H](O)[C@H](O)[C@H]8O)C(O)=O)[C@](C)(CO)[C@]5([H])CC[C@@]34C

InChI

InChIKey=MLLNRQWNTKNRGQ-XRANQTOGSA-N

InChI=1S/C54H84O23/c1-10-23(2)45(69)77-42-43(71-24(3)58)54(22-57)26(17-49(42,4)5)25-11-12-30-50(6)15-14-32(51(7,21-56)29(50)13-16-52(30,8)53(25,9)18-31(54)60)73-48-40(75-46-36(64)33(61)27(59)20-70-46)38(66)39(41(76-48)44(67)68)74-47-37(65)35(63)34(62)28(19-55)72-47/h10-11,26-43,46-48,55-57,59-66H,12-22H2,1-9H3,(H,67,68)/b23-10+/t26-,27+,28+,29+,30+,31+,32-,33-,34+,35-,36+,37+,38-,39-,40+,41-,42-,43-,46-,47-,48+,50-,51+,52+,53+,54-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C54H84O23
Molecular Weight	1101.231
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	26 / 26
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 07:58:29 GMT 2023` Edited by `admin` on `Sat Dec 16 07:58:29 GMT 2023`
Record UNII	82XHO27XQ8
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ESCIN IIA

Common Name

English

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

Systematic Name

English

ESCIN IIA (CONSTITUENT OF HORSE CHESTNUT) [DSC]

Common Name

English

Code System Code Type Description

CAS

158732-55-9

Created by admin on Sat Dec 16 07:58:29 GMT 2023 , Edited by admin on Sat Dec 16 07:58:29 GMT 2023

PRIMARY

PUBCHEM

10079858

Created by admin on Sat Dec 16 07:58:29 GMT 2023 , Edited by admin on Sat Dec 16 07:58:29 GMT 2023

PRIMARY

FDA UNII

82XHO27XQ8

Created by admin on Sat Dec 16 07:58:29 GMT 2023 , Edited by admin on Sat Dec 16 07:58:29 GMT 2023

PRIMARY

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