WITHACOAGULIN

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C28H36O5
Molecular Weight	452.5824
Optical Activity	UNSPECIFIED
Defined Stereocenters	7 / 7
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@@]1(CC=C2[C@]3([H])CC=C4CC=CC(=O)[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@](C)(O)[C@@]5([H])CC(C)=C(CO)C(=O)O5

InChI

InChIKey=ZKTNOURYQAESEW-ZOKBQHMGSA-N

InChI=1S/C28H36O5/c1-16-14-24(33-25(31)19(16)15-29)28(4,32)22-11-10-20-18-9-8-17-6-5-7-23(30)27(17,3)21(18)12-13-26(20,22)2/h5,7-8,10,18,21-22,24,29,32H,6,9,11-15H2,1-4H3/t18-,21-,22-,24+,26-,27-,28+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C28H36O5
Molecular Weight	452.5824
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	7 / 7
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 10:59:28 GMT 2023` Edited by `admin` on `Sat Dec 16 10:59:28 GMT 2023`
Record UNII	3DG8L7689J
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

WITHACOAGULIN

Common Name

English

ERGOSTA-2,5,14,24-TETRAEN-26-OIC ACID, 20,22,27-TRIHYDROXY-1-OXO-, .DELTA.-LACTONE, (22R)-

Systematic Name

English

(6R)-6-((1R)-1-((1S,3BR,9AR,9BS,11AR)-9A,11A-DIMETHYL-9-OXO-1H,2H,3BH,4H,6H,9H,9AH,9BH,10H,11H,11AH-CYCLOPENTA(A)PHENANTHREN-1-YL)-1-HYDROXYETHYL)-3-(HYDROXYMETHYL)-4-METHYL-5,6-DIHYDRO-2H-PYRAN-2-ONE

Systematic Name

English

Code System Code Type Description

PUBCHEM

12115994

Created by admin on Sat Dec 16 10:59:28 GMT 2023 , Edited by admin on Sat Dec 16 10:59:28 GMT 2023

PRIMARY

FDA UNII

3DG8L7689J

Created by admin on Sat Dec 16 10:59:28 GMT 2023 , Edited by admin on Sat Dec 16 10:59:28 GMT 2023

PRIMARY

CAS

601479-14-5

Created by admin on Sat Dec 16 10:59:28 GMT 2023 , Edited by admin on Sat Dec 16 10:59:28 GMT 2023

PRIMARY

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WITHANIA COAGULANS WHOLE

PARENT -> CONSTITUENT ALWAYS PRESENT

Amount: