MILADEMETAN TOSYLATE MONOHYDRATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C30H34Cl2FN5O4.C7H8O3S.H2O
Molecular Weight	808.743
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of MILADEMETAN TOSYLATE MONOHYDRATE

Structure Search

SMILES

O.CC1=CC=C(C=C1)S(O)(=O)=O.CC2(C)CCC3(CC2)N[C@H]([C@H](C4=C(F)C(Cl)=NC=C4)[C@]35C(=O)NC6=C5C=CC(Cl)=C6)C(=O)N[C@@H]7CC[C@H](OC7)C(N)=O

InChI

InChIKey=WPJOGWGXMTUHPW-CIPNXXNHSA-N

InChI=1S/C30H34Cl2FN5O4.C7H8O3S.H2O/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16;1-6-2-4-7(5-3-6)11(8,9)10;/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41);2-5H,1H3,(H,8,9,10);1H2/t16-,20+,21+,23-,30-;;/m1../s1

HIDE SMILES / InChI

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

Molecular Formula	C30H34Cl2FN5O4
Molecular Weight	618.526
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	5 / 5
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	C7H8O3S
Molecular Weight	172.202
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 `Sat Dec 16 13:17:26 UTC 2023` Edited by `admin` on `Sat Dec 16 13:17:26 UTC 2023`
Record UNII	4Y0K58UFU2
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

MILADEMETAN TOSYLATE MONOHYDRATE

Common Name

English

DS-3032 TOSYLATE MONOHYDRATE

Common Name

English

(3'R,4'S,5'R)-N-((3R,6S)-6-CARBAMOYLTETRAHYDRO-2H-PYRAN-3-YL)-6''-CHLORO-4'-(2-CHLORO-3-FLUOROPYRIDIN-4-YL)-4,4-DIMETHYL-2''-OXO-1'',2''-DIHYDRODISPIRO(CYCLOHEXANE-1,2'-PYRROLIDINE-3',3''-INDOLE)-5'-CARBOXAMIDE MONO(4-METHYLBENZENESULFONATE) MONOHYDRATE

Systematic Name

English

Classification Tree Code System Code

FDA ORPHAN DRUG

555416