(3S,8R,9S,10R,13S,14S)-10,13-DIMETHYL-17-(1-OXIDOPYRIDIN-1-IUM-3-YL)-2,3,4,7,8,9,11,12,14,15-DECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-3-OL

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C24H31NO2
Molecular Weight	365.5084
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of (3S,8R,9S,10R,13S,14S)-10,13-DIMETHYL-17-(1-OXIDOPYRIDIN-1-IUM-3-YL)-2,3,4,7,8,9,11,12,14,15-DECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-3-OL

Structure Search

SMILES

[H][C@@]12CC=C(C3=CC=C[N+]([O-])=C3)[C@@]1(C)CC[C@@]4([H])[C@@]2([H])CC=C5C[C@@H](O)CC[C@]45C

InChI

InChIKey=CZKQCNRNNUYEPR-VJLLXTKPSA-N

InChI=1S/C24H31NO2/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25(27)15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C24H31NO2
Molecular Weight	365.5084
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	6 / 6
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 14:31:02 GMT 2023` Edited by `admin` on `Sat Dec 16 14:31:02 GMT 2023`
Record UNII	Y5VR2HCG33
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

(3S,8R,9S,10R,13S,14S)-10,13-DIMETHYL-17-(1-OXIDOPYRIDIN-1-IUM-3-YL)-2,3,4,7,8,9,11,12,14,15-DECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-3-OL

Systematic Name

English

ABIRATERONE METABOLITE M11

Common Name

English

Code System Code Type Description

PUBCHEM

129012002

Created by admin on Sat Dec 16 14:31:02 GMT 2023 , Edited by admin on Sat Dec 16 14:31:02 GMT 2023

PRIMARY

FDA UNII

Y5VR2HCG33

Created by admin on Sat Dec 16 14:31:02 GMT 2023 , Edited by admin on Sat Dec 16 14:31:02 GMT 2023

PRIMARY

Related Record Type Details


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ABIRATERONE

PARENT -> METABOLITE