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Prednimustine

Molecular FormulaC₃₅H₄₅Cl₂NO₆
Average mass646.641 Da
Monoisotopic mass645.262390 Da
ChemSpider ID31708

- 7 of 7 defined stereocentres

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Names and Synonyms
Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(11β)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoate [ACD/IUPAC Name]

(11β)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl-4-{4-[bis(2-chlorethyl)amino]phenyl}butanoat [German] [ACD/IUPAC Name]

11b,17,21-Trihydroxypregna-1,4-diene-3,20-dione 21-[4-[p-[Bis(2-chloroethyl)amino]phenyl]butyrate]

249-410-3 [EINECS]

29069-24-7 [RN]

4-{4-[Bis(2-chloroéthyl)amino]phényl}butanoate de (11β)-11,17-dihydroxy-3,20-dioxoprégna-1,4-dién-21-yle [French] [ACD/IUPAC Name]

Benzenebutanoic acid, 4-[bis(2-chloroethyl)amino]-, (11β)-11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl ester [ACD/Index Name]

Prednimustina [Spanish] [INN]

Prednimustine [BAN] [INN] [USAN] [Wiki]

Prednimustinum [Latin] [INN]

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Prednisolone 21-[4-[p-[Bis(2-chloroethyl)amino]phenyl]butyrate]

Pregna-1,4-diene-3,20-dione, 11β,17,21-trihydroxy-, 21-(4-(p-(bis(2-chloroethyl)amino)phenyl)butyrate) (8CI)

Pregna-1,4-diene-3,20-dione, 21-(4-(4-(bis(2-chloroethyl)amino)phenyl)-1-oxobutoxy)-11,17-dihydroxy-, (11β)-

[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate

[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate

[29069-24-7] [RN]

11β,17,21-Trihydroxypregna-1,4-diene-3,20-dione 21-(4-(p-(bis(2-chloroethyl)amino)phenyl)butyrate)

2-((8S,9S,10R,11S,13S,14S,17R)-11,17-Dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate

4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester4-[4-[bis(2-chloroethyl)amino]phenyl]butyric acid [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-3-keto-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester29069-24-7

Chlorambucil ester of prednisolone

Chlorambucil prednisolone ester

D05602

EINECS 249-410-3

MFCD00866487

Prednimustina [INN-Spanish]

Prednimustine (USAN)

Prednimustinum [INN-Latin]

Prednisolone 21-(4-(p-(bis(2-chloroethyl)amino)phenyl)butyrate)

Pregna-1,4-diene-3,20-dione, 11-β,17,21-trihydroxy-, 21-(4-(p-(bis(2-chloroethyl)amino)phenyl)butyrate)

Sterecyt

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3518 [DBID]

9403SIO2S8 [DBID]

BRN 2826967 [DBID]

CCRIS 6741 [DBID]

HSDB 6882 [DBID]

LEO 1031 [DBID]

NSC 134087 [DBID]

UNII:9403SIO2S8 [DBID]

UNII-9403SIO2S8 [DBID]

Predicted - ACD/Labs
Predicted - ChemAxon

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	1.3±0.1 g/cm³
Boiling Point:	791.5±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization:	120.7±3.0 kJ/mol
Flash Point:	432.5±32.9 °C
Index of Refraction:	1.607
Molar Refractivity:	171.1±0.4 cm³
#H bond acceptors:	7
#H bond donors:	2
#Freely Rotating Bonds:	13
#Rule of 5 Violations:	2

ACD/LogP:	5.86
ACD/LogD (pH 5.5):	5.36
ACD/BCF (pH 5.5):	6770.87
ACD/KOC (pH 5.5):	18505.96
ACD/LogD (pH 7.4):	5.42
ACD/BCF (pH 7.4):	7710.19
ACD/KOC (pH 7.4):	21073.27
Polar Surface Area:	104 Å²
Polarizability:	67.8±0.5 10^-24cm³
Surface Tension:	58.8±5.0 dyne/cm
Molar Volume:	495.6±5.0 cm³

Click to predict properties on the Chemicalize site

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Prednimustine

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