DIDROVALTRATE

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C22H32O8
Molecular Weight	424.4847
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of DIDROVALTRATE

Structure Search

SMILES

[H][C@]12C[C@H](OC(C)=O)[C@]3(CO3)[C@@]1([H])[C@H](OC(=O)CC(C)C)OC=C2COC(=O)CC(C)C

InChI

InChIKey=PHHROXLDZHUIGO-PNBTUHDLSA-N

InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C22H32O8
Molecular Weight	424.4847
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	4 / 5
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 16:36:30 UTC 2023` Edited by `admin` on `Fri Dec 15 16:36:30 UTC 2023`
Record UNII	KEN63D125F
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

DIDROVALTRATE

Official Name

English

didrovaltrate [INN]

Common Name

English

BUTANOIC ACID, 3-METHYL-, (1S,2'R,4AS,6S,7AS)-6-(ACETYLOXY)-4A,5,6,7A-TETRAHYDRO-4-((3-METHYL-1-OXOBUTOXY)METHYL)SPIRO(CYCLOPENTA(C)PYRAN-7(1H),2'-OXIRAN)-1-YL ESTER

Common Name

English

NSC-335756

Code

English

DIDROVALTRATE [MART.]

Common Name

English

1,4A,5,7A-TETRAHYDRO-1,6-DIHYDROXYSPIRO(CYCLOPENTA(C)PYRAN-7(6H),2'-OXIRANE)-4-METHANOL 6-ACETATE 1,4-DIISOVALERATE

Common Name

English

Classification Tree Code System Code

NCI_THESAURUS

C29756

Created by admin on Fri Dec 15 16:36:30 UTC 2023 , Edited by admin on Fri Dec 15 16:36:30 UTC 2023

Code System Code Type Description

EPA CompTox

DTXSID80171363

Created by admin on Fri Dec 15 16:36:30 UTC 2023 , Edited by admin on Fri Dec 15 16:36:30 UTC 2023

PRIMARY

ECHA (EC/EINECS)

242-175-8

Created by admin on Fri Dec 15 16:36:30 UTC 2023 , Edited by admin on Fri Dec 15 16:36:30 UTC 2023

PRIMARY

ChEMBL

CHEMBL550227

Created by admin on Fri Dec 15 16:36:30 UTC 2023 , Edited by admin on Fri Dec 15 16:36:30 UTC 2023

PRIMARY

INN

2200

Created by admin on Fri Dec 15 16:36:30 UTC 2023 , Edited by admin on Fri Dec 15 16:36:30 UTC 2023

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FDA UNII

KEN63D125F

Created by admin on Fri Dec 15 16:36:30 UTC 2023 , Edited by admin on Fri Dec 15 16:36:30 UTC 2023

PRIMARY

CAS

18296-45-2

Created by admin on Fri Dec 15 16:36:30 UTC 2023 , Edited by admin on Fri Dec 15 16:36:30 UTC 2023

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SMS_ID

100000082942

Created by admin on Fri Dec 15 16:36:30 UTC 2023 , Edited by admin on Fri Dec 15 16:36:30 UTC 2023

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NSC

335756

Created by admin on Fri Dec 15 16:36:30 UTC 2023 , Edited by admin on Fri Dec 15 16:36:30 UTC 2023

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PUBCHEM

65689

Created by admin on Fri Dec 15 16:36:30 UTC 2023 , Edited by admin on Fri Dec 15 16:36:30 UTC 2023

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EVMPD

SUB07105MIG

Created by admin on Fri Dec 15 16:36:30 UTC 2023 , Edited by admin on Fri Dec 15 16:36:30 UTC 2023

PRIMARY

MESH

C024750

Created by admin on Fri Dec 15 16:36:30 UTC 2023 , Edited by admin on Fri Dec 15 16:36:30 UTC 2023

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NCI_THESAURUS

C77251

Created by admin on Fri Dec 15 16:36:30 UTC 2023 , Edited by admin on Fri Dec 15 16:36:30 UTC 2023

PRIMARY

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