NEOPETASIN

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C20H28O3
Molecular Weight	316.4345
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
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@H](C[C@]2(C)[C@H]1C)C(C)=C

InChI

InChIKey=ISTBXSFGFOYLTM-RSYQGVQLSA-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/h7,10,14,16,18H,2,8-9,11H2,1,3-6H3/b13-7-/t14-,16+,18+,20+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C20H28O3
Molecular Weight	316.4345
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	4 / 4
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 10:08:39 UTC 2023` Edited by `admin` on `Sat Dec 16 10:08:39 UTC 2023`
Record UNII	59L5U0CR12
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

NEOPETASIN

Common Name

English

2-BUTENOIC ACID, 2-METHYL-, 1,2,3,4,6,7,8,8A-OCTAHYDRO-1,8A-DIMETHYL-7-(1-METHYLETHENYL)-6-OXO-2-NAPHTHALENYL ESTER, (1R-(1.ALPHA.,2.BETA.(Z),7.ALPHA.,8A.ALPHA.))-

Common Name

English

ANGELOYLNEOPETASOL

Common Name

English

NEOPETASOL ANGELATE

Common Name

English

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

Systematic Name

English

Code System Code Type Description

CAS

70387-53-0

Created by admin on Sat Dec 16 10:08:39 UTC 2023 , Edited by admin on Sat Dec 16 10:08:39 UTC 2023

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PUBCHEM

6440434

Created by admin on Sat Dec 16 10:08:39 UTC 2023 , Edited by admin on Sat Dec 16 10:08:39 UTC 2023

PRIMARY

FDA UNII

59L5U0CR12

Created by admin on Sat Dec 16 10:08:39 UTC 2023 , Edited by admin on Sat Dec 16 10:08:39 UTC 2023

PRIMARY

EPA CompTox

DTXSID801318365

Created by admin on Sat Dec 16 10:08:39 UTC 2023 , Edited by admin on Sat Dec 16 10:08:39 UTC 2023

PRIMARY

Related Record Type Details


					97S2809V5R

PETASITES HYBRIDUS ROOT

PARENT -> CONSTITUENT ALWAYS PRESENT

Comments:

Petasin chemovar-Eremophilane