ISOBACCHARIN

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C29H38O11
Molecular Weight	562.6054
Optical Activity	UNSPECIFIED
Defined Stereocenters	13 / 13
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

C[C@H](O)[C@@H]1OC[C@H](O)[C@@]2(C)O[C@@H]2C(=O)OC[C@]34CC[C@@]5(C)O[C@H]5[C@H]3O[C@@H]6C[C@@H](OC(=O)C=C\C=C\1)[C@@]4(C)[C@]67CO7

InChI

InChIKey=DGBITFNXKQHKLI-ICTPQTCNSA-N

InChI=1S/C29H38O11/c1-15(30)16-7-5-6-8-20(32)37-18-11-19-29(14-36-29)27(18,4)28(10-9-25(2)21(39-25)22(28)38-19)13-35-24(33)23-26(3,40-23)17(31)12-34-16/h5-8,15-19,21-23,30-31H,9-14H2,1-4H3/b7-5+,8-6-/t15-,16+,17-,18+,19+,21-,22+,23+,25+,26+,27+,28+,29-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C29H38O11
Molecular Weight	562.6054
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	13 / 13
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Tue Apr 01 16:25:46 GMT 2025` Edited by `admin` on `Tue Apr 01 16:25:46 GMT 2025`
Record UNII	9JU14BJ5QG
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ISOBACCHARIN

Common Name

English

NSC-269760

Preferred Name

English

VERRUCARIN A, 7'-DEOXO-2'-DEOXY-2',3':9,10-DIEPOXY-9,10-DIHYDRO-4'-HYDROXY-7'-((1S)-1-HYDROXYETHYL)-, (2'S,3'R,4'S,7'R,9R,10S)-

Systematic Name

English

VERRUCARIN A, 7'-DEOXO-2'-DEOXY-2',3':9,10-DIEPOXY-9,10-DIHYDRO-4'-HYDROXY-7'-(1-HYDROXYETHYL)-, (2'S,3'R,4'S,7'R(S),9R,10S)-

Systematic Name

English

Code System Code Type Description

CAS

63814-58-4

Created by admin on Tue Apr 01 16:25:46 GMT 2025 , Edited by admin on Tue Apr 01 16:25:46 GMT 2025

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PUBCHEM

109374088

Created by admin on Tue Apr 01 16:25:46 GMT 2025 , Edited by admin on Tue Apr 01 16:25:46 GMT 2025

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NSC

269760

Created by admin on Tue Apr 01 16:25:46 GMT 2025 , Edited by admin on Tue Apr 01 16:25:46 GMT 2025

PRIMARY

FDA UNII

9JU14BJ5QG

Created by admin on Tue Apr 01 16:25:46 GMT 2025 , Edited by admin on Tue Apr 01 16:25:46 GMT 2025

PRIMARY