Volasertib trihydrochloride trihydrate

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C34H50N8O3.3ClH.3H2O
Molecular Weight	782.241
Optical Activity	UNSPECIFIED
Defined Stereocenters	3 / 3
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of Volasertib trihydrochloride trihydrate

Structure Search

SMILES

O.O.O.Cl.Cl.Cl.CC[C@H]1N(C(C)C)C2=C(C=NC(NC3=CC=C(C=C3OC)C(=O)N[C@H]4CC[C@@H](CC4)N5CCN(CC6CC6)CC5)=N2)N(C)C1=O

InChI

InChIKey=SYHMNJNOZZNDOP-PUJIEXRPSA-N

InChI=1S/C34H50N8O3.3ClH.3H2O/c1-6-28-33(44)39(4)29-20-35-34(38-31(29)42(28)22(2)3)37-27-14-9-24(19-30(27)45-5)32(43)36-25-10-12-26(13-11-25)41-17-15-40(16-18-41)21-23-7-8-23;;;;;;/h9,14,19-20,22-23,25-26,28H,6-8,10-13,15-18,21H2,1-5H3,(H,36,43)(H,35,37,38);3*1H;3*1H2/t25-,26-,28-;;;;;;/m1....../s1

HIDE SMILES / InChI

Molecular Formula	C34H50N8O3
Molecular Weight	618.8126
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	3 / 3
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	ClH
Molecular Weight	36.461
Charge	0
Count

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

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 `Sat Dec 16 20:11:36 UTC 2023` Edited by `admin` on `Sat Dec 16 20:11:36 UTC 2023`
Record UNII	UDG4RT6W6J
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Volasertib trihydrochloride trihydrate

Common Name

English

Benzamide, N-[trans-4-[4-(cyclopropylmethyl)-1-piperazinyl]cyclohexyl]-4-[[(7R)-7-ethyl-5,6,7,8-tetrahydro-5-methyl-8-(1-methylethyl)-6-oxo-2-pteridinyl]amino]-3-methoxy-, hydrochloride, hydrate (1:3:3)

Systematic Name

English

Code System Code Type Description

CAS

946161-18-8

Created by admin on Sat Dec 16 20:11:36 UTC 2023 , Edited by admin on Sat Dec 16 20:11:36 UTC 2023

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FDA UNII

UDG4RT6W6J

Created by admin on Sat Dec 16 20:11:36 UTC 2023 , Edited by admin on Sat Dec 16 20:11:36 UTC 2023

PRIMARY

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