RPR-111026

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C43H51NO15
Molecular Weight	821.8644
Optical Activity	UNSPECIFIED
Defined Stereocenters	12 / 12
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC1=C2[C@]([H])(C(=O)[C@]3(C)[C@]([H])(C[C@]4([H])[C@@](CO4)([C@@]3([H])[C@@]([H])([C@](C[C@]1([H])OC(=O)[C@@]([H])([C@]([H])(c5ccccc5)N6[C@]([H])(C(C)(C)OC6=O)O)O)(C2(C)C)O)OC(=O)c7ccccc7)OC(=O)C)O)O

InChI

InChIKey=MZGHWPNTSVYFCV-HHQOYREHSA-N

InChI=1S/C43H51NO15/c1-21-25(56-36(51)31(48)29(23-14-10-8-11-15-23)44-37(52)40(5,6)59-38(44)53)19-43(54)34(57-35(50)24-16-12-9-13-17-24)32-41(7,33(49)30(47)28(21)39(43,3)4)26(46)18-27-42(32,20-55-27)58-22(2)45/h8-17,25-27,29-32,34,37,46-48,52,54H,18-20H2,1-7H3/t25-,26-,27+,29-,30+,31+,32-,34-,37-,41+,42-,43+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C43H51NO15
Molecular Weight	821.8644
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	11 / 12
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Jun 26 07:42:00 UTC 2021` Edited by `admin` on `Sat Jun 26 07:42:00 UTC 2021`
Record UNII	9H18VZL99W
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

RPR-111026

Common Name

English

DOCETAXEL M1&M2, (S)-

Common Name

English

3-OXAZOLIDINEPROPANOIC ACID, .ALPHA.,4-DIHYDROXY-5,5-DIMETHYL-2-OXO-.BETA.-PHENYL-, (2AR,4S,4AS,6R,9S,11S,12S,12AR,12BS)-12B-(ACETYLOXY)-12-(BENZOYLOXY)-2A,3,4,4A,5,6,9,10,11,12,12A,12B-DODECAHYDRO-4,6,11-TRIHYDROXY-4A,8,13,13-TETRAMETHYL-5-OXO-7,11-METH

Systematic Name

English

Code System Code Type Description

PUBCHEM

91800159

Created by admin on Sat Jun 26 07:42:00 UTC 2021 , Edited by admin on Sat Jun 26 07:42:00 UTC 2021

PRIMARY

CAS

157183-03-4

Created by admin on Sat Jun 26 07:42:00 UTC 2021 , Edited by admin on Sat Jun 26 07:42:00 UTC 2021

PRIMARY

FDA UNII

9H18VZL99W

Created by admin on Sat Jun 26 07:42:00 UTC 2021 , Edited by admin on Sat Jun 26 07:42:00 UTC 2021

PRIMARY

Related Record Type Details


					699121PHCA

DOCETAXEL ANHYDROUS

PARENT -> METABOLITE

Comments:

In vitro drug interaction studies revealed that docetaxel is metabolized by the CYP3A4 isoenzyme

Interaction Type:

MINOR

Qualification:

FECAL