Brexanolone Caprilcerbate

Details

Stereochemistry	EPIMERIC
Molecular Formula	C48H78O12
Molecular Weight	847.1257
Optical Activity	UNSPECIFIED
Defined Stereocenters	8 / 9
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CC(C)CC(=O)OCOC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@H]23)C1

InChI

InChIKey=UURJDSKJYJCKFM-MGZMNYTESA-N

InChI=1S/C48H78O12/c1-7-9-11-13-15-17-42(50)55-30-37(31-56-43(51)18-16-14-12-10-8-2)59-45(53)28-33(3)27-44(52)57-32-58-46(54)60-36-23-25-47(5)35(29-36)19-20-38-40-22-21-39(34(4)49)48(40,6)26-24-41(38)47/h33,35-41H,7-32H2,1-6H3/t33?,35-,36+,38-,39+,40-,41-,47-,48+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C48H78O12
Molecular Weight	847.1257
Charge	0
Count

Stereochemistry	EPIMERIC
Additional Stereochemistry	No
Defined Stereocenters	8 / 9
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 20:00:00 GMT 2025` Edited by `admin` on `Wed Apr 02 20:00:00 GMT 2025`
Record UNII	K3KLQ9T6WM
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Brexanolone Caprilcerbate

Official Name

English

Pregnan-20-one, 3-[[7-methyl-1,5,9,14-tetraoxo-11-[[(1-oxooctyl)oxy]methyl]-2,4,10,13-tetraoxaheneicos-1-yl]oxy]-, (3?,5?)-

Preferred Name

English

brexanolone caprilcerbate [INN]

Common Name

English

1-[1,3-bis(octanoyloxy)propan-2-yl] 5-[({[(20-oxo-5?-pregnan-3?-yl)oxy]carbonyl}oxy)methyl] 3-methylpentanedioate

Systematic Name

English

(3?,5?)-3-[[7-Methyl-1,5,9,14-tetraoxo-11-[[(1-oxooctyl)oxy]methyl]-2,4,10,13-tetraoxaheneicos-1-yl]oxy]pregnan-20-one

Systematic Name

English

Code System Code Type Description

FDA UNII

K3KLQ9T6WM