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Chemical structure of Estramustine

GC67333

Estramustine

Also known as (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

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

ChemicalCAS2998-57-4MW440.4FormulaC23H31Cl2NO3
CAS number
2998-57-4
Molecular weight
440.4
Formula
C23H31Cl2NO3
InChIKey
FRPJXPJMRWBBIH-UHFFFAOYSA-N
Catalogue number
GC67333
Brand
GLPBIO
Computed properties PubChem CID 18140 · XLogP 4 · TPSA 49.8 Ų · H-bond donors 1
XLogP
4
TPSA
49.8 Ų
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
6
Heavy atoms
29

SMILES CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl

Computed descriptors from PubChem (CID 18140), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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