Atrimustine

CAT: 0926-ADA21946-03Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-ADA21946-03Size:25 mg

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CAS Number

75219-46-4

MDL Number

MFCD00866413

Smiles

CC12CCC3C (C1CCC2OC (=O) COC (=O) CCCC4=CC=C (C=C4) N (CCCl) CCCl) CCC5=C3C=CC (=C5) OC (=O) C6=CC=CC=C6

Molecular Formula

C41H47Cl2NO6

Molecular Weight

720.7 g/mol

Controlled

Chemical Information

Atrimustine

Atrimustine is a small molecule drug. The usage of the INN stem '-mustine' in the name indicates that Atrimustine is a antineoplastic, alkylating agent, (β-chloroethyl) amine derivative. Atrimustine has a monoisotopic molecular weight of 719.28 Da.

CAS Number	75219-46-4
PubChem CID	6917688
IUPAC Name	[(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
Molecular Formula	C41H47Cl2NO6
Molecular Weight	720.7
XLogP	9.7
Topological Polar Surface Area	82.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	17
Heavy Atom Count	50
Formal Charge	0
Complexity	1120

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)OC(=O)C6=CC=CC=C6

InChI

InChI=1S/C41H47Cl2NO6/c1-41-21-20-34-33-17-15-32(49-40(47)29-7-3-2-4-8-29)26-30(33)12-16-35(34)36(41)18-19-37(41)50-39(46)27-48-38(45)9-5-6-28-10-13-31(14-11-28)44(24-22-42)25-23-43/h2-4,7-8,10-11,13-15,17,26,34-37H,5-6,9,12,16,18-25,27H2,1H3/t34-,35-,36+,37+,41+/m1/s1

InChIKey

IFJUINDAXYAPTO-UUBSBJJBSA-N

Chemical Structure

2D Structure

CAS: 75219-46-4

CID: 6917688

Formula: C41H47Cl2NO6

MW: 720.7

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	720.7
XLogP3	9.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	17
Exact Mass	719.2780436
Monoisotopic Mass	719.2780436
Topological Polar Surface Area	82.1 Å²
Heavy Atom Count	50
Formal Charge	0
Complexity	1120
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
HY-101604-01	Atrimustine
A13133-100	Atrimustine 100mg
A13133-1	Atrimustine 1mg
A13133-25	Atrimustine 25mg
A13133-10	Atrimustine 10mg
A13133-5	Atrimustine 5mg
HY-101604R-01	Atrimustine (Standard)
A13133-50	Atrimustine 50mg

Atrimustine

Chemical Information

Alternative Products

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