ISOPETASIN

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C20H28O3
Molecular Weight	316.4345
Optical Activity	UNSPECIFIED
Defined Stereocenters	3 / 3
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

C\C=C(\C)C(=O)O[C@@H]1CCC2=CC(=O)C(C[C@]2(C)[C@H]1C)=C(C)C

InChI

InChIKey=OFDHBFFGRFCQOW-KSEJUSODSA-N

InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,18H,8-9,11H2,1-6H3/b13-7-/t14-,18+,20+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C20H28O3
Molecular Weight	316.4345
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	3 / 3
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 11:11:05 UTC 2023` Edited by `admin` on `Sat Dec 16 11:11:05 UTC 2023`
Record UNII	D5LUE47SS6
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ISOPETASIN

Common Name

English

EREMOPHILA-7(11),9-DIEN-8-ONE, 3.ALPHA.-HYDROXY-, 2-METHYLCROTONATE, (Z)-

Common Name

English

2-BUTENOIC ACID, 2-METHYL-, (1R,2R,8AR)-1,2,3,4,6,7,8,8A-OCTAHYDRO-1,8A-DIMETHYL-7-(1-METHYLETHYLIDENE)-6-OXO-2-NAPHTHALENYL ESTER, (2Z)-

Systematic Name

English

CROTONIC ACID, 2-METHYL-, ESTER WITH 3.ALPHA.-HYDROXYEREMOPHILA-7(11),9-DIEN-8-ONE, (Z)-

Common Name

English

(+)-ISOPETASIN

Common Name

English

ISOPETASYL CIS-2-METHYL-2-BUTENOATE

Common Name

English

Code System Code Type Description

PUBCHEM

5318627

Created by admin on Sat Dec 16 11:11:05 UTC 2023 , Edited by admin on Sat Dec 16 11:11:05 UTC 2023

PRIMARY

CAS

469-26-1

Created by admin on Sat Dec 16 11:11:05 UTC 2023 , Edited by admin on Sat Dec 16 11:11:05 UTC 2023

PRIMARY

FDA UNII

D5LUE47SS6

Created by admin on Sat Dec 16 11:11:05 UTC 2023 , Edited by admin on Sat Dec 16 11:11:05 UTC 2023

PRIMARY

Related Record Type Details


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PETASITES HYBRIDUS ROOT

PARENT -> CONSTITUENT ALWAYS PRESENT

Comments:

Petasin chemovar-Eremophilane