Estramustine (Standard)

CAT: 0804-HY-103711RSize: 1 EachDry Ice: NoHazardous: No

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Description

Estramustine (Standard) is the analytical standard of Estramustine. This product is intended for research and analytical applications. Estramustine is an antineoplastic agent. Estramustine depolymerizes microtnbules by binding to tubulin 1, exhibits antimitotic activity with an IC50 value of ~16 μM for mitosis of DU 145 cells. Estramustine blocks cells at mitosis in prostate tumor xenografts[1].

CAS Number

2998-57-4

UNSPSC

12352005

Target

Microtubule/Tubulin; Mitosis; Reference Standards

Related Pathways

Cell Cycle/DNA Damage; Cytoskeleton; Others

Field of Research

Cancer

Smiles

C[C@@]12[C@](CC[C@@H]2O)([H])[C@@]3([H])[C@@](CC1)([H])C4=CC=C(OC(N(CCCl)CCCl)=O)C=C4CC3

Molecular Formula

C23H31Cl2NO3

Molecular Weight

440.40

References & Citations

[1]Dahllöf B, et al. Estramustine depolymerizes microtubules by binding to tubulin. Cancer Res. 1993 Oct 1;53 (19) :4573-81.

Shipping Conditions

Room temperature

Scientific Category

Reference Standards

Chemical Information

Estramustine

Estramustine is a carbamate ester obtained by the formal condensation of the hydroxy group of 17beta-estradiol with the carboxy group of bis(2-chloroethyl)carbamic acid. It has a role as an alkylating agent, an antineoplastic agent and a radiation protective agent. It is a carbamate ester, a 17beta-hydroxy steroid and an organochlorine compound. It is functionally related to a 17beta-estradiol.

CAS Number	2998-57-4
PubChem CID	259331
IUPAC Name	[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate
Molecular Formula	C23H31Cl2NO3
Molecular Weight	440.4
XLogP	4
Topological Polar Surface Area	49.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Heavy Atom Count	29
Formal Charge	0
Complexity	584

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl

InChI

InChI=1S/C23H31Cl2NO3/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/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1

InChIKey

FRPJXPJMRWBBIH-RBRWEJTLSA-N

Chemical Structure

2D Structure

CAS: 2998-57-4

CID: 259331

Formula: C23H31Cl2NO3

MW: 440.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	440.4
XLogP3	4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	439.1680992
Monoisotopic Mass	439.1680992
Topological Polar Surface Area	49.8 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	584
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

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Estramustine (Standard)

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