PREDNISOLONE SESQUIHYDRATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	2C21H28O5.3H2O
Molecular Weight	774.9339
Optical Activity	UNSPECIFIED
Defined Stereocenters	14 / 14
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O.O.O.[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3([H])[C@@]2([H])CCC4=CC(=O)C=C[C@]34C.[H][C@@]56CC[C@](O)(C(=O)CO)[C@@]5(C)C[C@H](O)[C@@]7([H])[C@@]6([H])CCC8=CC(=O)C=C[C@]78C

InChI

InChIKey=NYIMZAZFKYPKEY-IHLHFWPSSA-N

InChI=1S/2C21H28O5.3H2O/c2*1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19;;;/h2*5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3;3*1H2/t2*14-,15-,16-,18+,19-,20-,21-;;;/m00.../s1

HIDE SMILES / InChI

Molecular Formula	C21H28O5
Molecular Weight	360.444
Charge	0
Count

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

Molecular Formula	H2O
Molecular Weight	18.0153
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 15:56:38 UTC 2023` Edited by `admin` on `Fri Dec 15 15:56:38 UTC 2023`
Record UNII	4937O9X01I
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

PREDNISOLONE SESQUIHYDRATE

Common Name

English

PREDNISOLONE HYDRATE

Common Name

English

PREGNA-1,4-DIENE-3,20-DIONE, 11,17,21-TRIHYDROXY-, HYDRATE (2:3), (11.BETA.)-

Systematic Name

English

Code System Code Type Description

PUBCHEM

56838871