Products for Research Use Only
RegisterLogin

Estramustine

CAT: 0926-FE37343-01Size: 0.002 gDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0926-FE37343-01Size:0.002 g
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
2998-57-4
MDL Number
MFCD00866377
Smiles
C[C@]12CC[C@H]3[C@H] ([C@@H]1CC[C@@H]2O) CCC4=C3C=CC (=C4) OC (=O) N (CCCl) CCCl
Molecular Formula
C23H31Cl2NO3
Molecular Weight
440.4 g/mol
Controlled
No

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 Number2998-57-4
PubChem CID259331
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 FormulaC23H31Cl2NO3
Molecular Weight440.4
XLogP4
Topological Polar Surface Area49.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity584
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
2D structure of Estramustine
CAS: 2998-57-4
CID: 259331
Formula: C23H31Cl2NO3
MW: 440.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.4
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass439.1680992
Monoisotopic Mass439.1680992
Topological Polar Surface Area49.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity584
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-103711-01Estramustine
A24271-10Estramustine 10mg
MBS5785823Estramustine phosphate
A24271-50Estramustine 50mg
HY-103711REstramustine (Standard)
A24271-100Estramustine 100mg

Popular Products