6,7-DEHYDRO-23-HYDROXYBUDESONIDE, (23S)-

Details

Stereochemistry	EPIMERIC
Molecular Formula	C25H32O7
Molecular Weight	444.5174
Optical Activity	UNSPECIFIED
Defined Stereocenters	9 / 10
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 6,7-DEHYDRO-23-HYDROXYBUDESONIDE, (23S)-

Structure Search

SMILES

[H][C@@]12C[C@@]3([H])[C@]4([H])C=CC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(O2)[C@@H](O)CC)C(=O)CO

InChI

InChIKey=PHOVKEJTNUDLLK-RXLFUAMPSA-N

InChI=1S/C25H32O7/c1-4-17(28)22-31-20-10-16-15-6-5-13-9-14(27)7-8-23(13,2)21(15)18(29)11-24(16,3)25(20,32-22)19(30)12-26/h5-9,15-18,20-22,26,28-29H,4,10-12H2,1-3H3/t15-,16-,17-,18-,20+,21+,22?,23-,24-,25+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C25H32O7
Molecular Weight	444.5174
Charge	0
Count

Stereochemistry	EPIMERIC
Additional Stereochemistry	No
Defined Stereocenters	8 / 10
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 08:45:08 GMT 2023` Edited by `admin` on `Sat Dec 16 08:45:08 GMT 2023`
Record UNII	74RGQ9394X
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

6,7-DEHYDRO-23-HYDROXYBUDESONIDE, (23S)-

Common Name

English

PREGNA-1,4-DIENE-3,20-DIONE, 11,21-DIHYDROXY-16,17-(((2S)-2-HYDROXYBUTYLIDENE)BIS(OXY))-, (11.BETA.,16.ALPHA.)-

Systematic Name

English

Code System Code Type Description

CAS

1453293-98-5

Created by admin on Sat Dec 16 08:45:08 GMT 2023 , Edited by admin on Sat Dec 16 08:45:08 GMT 2023

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FDA UNII

74RGQ9394X

Created by admin on Sat Dec 16 08:45:08 GMT 2023 , Edited by admin on Sat Dec 16 08:45:08 GMT 2023

PRIMARY

PUBCHEM

91810699

Created by admin on Sat Dec 16 08:45:08 GMT 2023 , Edited by admin on Sat Dec 16 08:45:08 GMT 2023

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Related Record Type Details


					Q3OKS62Q6X

BUDESONIDE

PARENT -> METABOLITE

Interaction Type:

MINOR

Qualification:

URINE