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Estromustine

CAT: 0013-GTR19224536-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19224536-01Size:25 mg
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Description
Estromustine is the primary active metabolite of the prodrug estramustine phosphate, an antineoplastic agent combining estrogen and nitrogen mustard. It is used in prostate cancer research, with studies investigating its microtubule-disrupting and cytotoxic effects in both in vitro and in vivo models.
CAS Number
62899-40-5
Field of Research
Metabolism Research
Smiles
C[C@@]12[C@] ([C@]3 ([C@@] (C=4C (CC3) =CC (OC (N (CCCl) CCCl) =O) =CC4) (CC1) [H]) [H]) (CCC2=O) [H]
Molecular Formula
C23H29Cl2NO3
Molecular Weight
438.39
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Leo 271 f

structure

CAS Number62899-40-5
PubChem CID124946
IUPAC Name[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate
Molecular FormulaC23H29Cl2NO3
Molecular Weight438.4
XLogP4.4
Topological Polar Surface Area46.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity623
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl
InChI
InChI=1S/C23H29Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-20H,2,4,6-13H2,1H3/t18-,19-,20+,23+/m1/s1
InChIKey
AXWYROHIFVWHMR-UGTOYMOASA-N
Chemical Structure
2D Structure
2D structure of Leo 271 f
CAS: 62899-40-5
CID: 124946
Formula: C23H29Cl2NO3
MW: 438.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.4
XLogP34.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass437.1524492
Monoisotopic Mass437.1524492
Topological Polar Surface Area46.6 Ų
Heavy Atom Count29
Formal Charge0
Complexity623
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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