3,5,5-TRIMETHYL-4-(3-(((2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL)OXY)BUTYLIDENE)CYCLOHEX-2-EN-1-ONE, (4Z)-

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C19H30O7
Molecular Weight	370.4373
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of 3,5,5-TRIMETHYL-4-(3-(((2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL)OXY)BUTYLIDENE)CYCLOHEX-2-EN-1-ONE, (4Z)-

Structure Search

SMILES

C[C@H](C\C=C1/C(C)=CC(=O)CC1(C)C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O

InChI

InChIKey=QPBOUUUYBCDTKI-KPZPRLHPSA-N

InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h6-7,11,14-18,20,22-24H,5,8-9H2,1-4H3/b13-6+/t11-,14-,15-,16+,17-,18-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C19H30O7
Molecular Weight	370.4373
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	6 / 6
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Tue Apr 01 16:26:25 GMT 2025` Edited by `admin` on `Tue Apr 01 16:26:25 GMT 2025`
Record UNII	M2TU3H2D6G
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

(Z)-4-(3-(.BETA.-D-GLUCOPYRANOSYLOXYL)BUTYLIDENE)-3,5,5-TRIMETHYL-2-CYCLOHEXEN-L-ONE

Preferred Name

English

3,5,5-TRIMETHYL-4-(3-(((2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL)OXY)BUTYLIDENE)CYCLOHEX-2-EN-1-ONE, (4Z)-

Systematic Name

English

2-CYCLOHEXEN-1-ONE, 4-(3-(.BETA.-D-GLUCOPYRANOSYLOXY)BUTYLIDENE)-3,5,5-TRIMETHYL-, (4Z)-

Systematic Name

English

4,6Z-MEGASTIGMADIEN-3-ONE 9-GLUCOSIDE

Common Name

English

(4Z)-4-(3-(.BETA.-D-GLUCOPYRANOSYLOXY)BUTYLIDENE)-3,5,5-TRIMETHYL-2-CYCLOHEXEN-1-ONE

Systematic Name

English

Code System Code Type Description

CAS

62541-12-2

Created by admin on Tue Apr 01 16:26:25 GMT 2025 , Edited by admin on Tue Apr 01 16:26:25 GMT 2025

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PUBCHEM

162623898

Created by admin on Tue Apr 01 16:26:25 GMT 2025 , Edited by admin on Tue Apr 01 16:26:25 GMT 2025

PRIMARY

FDA UNII

M2TU3H2D6G

Created by admin on Tue Apr 01 16:26:25 GMT 2025 , Edited by admin on Tue Apr 01 16:26:25 GMT 2025

PRIMARY

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TOBACCO LEAF

PARENT -> CONSTITUENT ALWAYS PRESENT

Comments:

Compound was extracted from the dried leaves of N. tabacum (3.5 kg) with 90% EtOH at room temperature and partitioned between EtOAc and H2O.

Amount: