Basic information
- CAS
62899-40-5- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CCC2=O- InChIKey
AXWYROHIFVWHMR-UGTOYMOASA-N- Molecular formula
- C23H29Cl2NO3
- Average molar mass
- 438.4 g/mol
- Monoisotopic mass
- 437.1524492
Names & identifiers
- Preferred name
- Leo 271 f
- IUPAC
- [(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
- English name
- Leo 271 f
- Molecular formula
- C23H29Cl2NO3
- Molecular weight
- 438.39
Names & synonyms
Estromustine62899-40-5Leo 271 f3-(((Bis(2-chloroethyl)amino)carbonyl)oxy)estra-1,3,5(10)-trien-17-oneLEO-271FDTXSID40978673LEO-2712081L03TMELS-2713-[[[Bis(2-chloroethyl)amino]carbonyl]oxy]estra-1,3,5(10)-trien-17-oneRefChem:137953DTXCID301405983
Show more names
Bis(2-chloroethyl)carbamic acid 17-oxoestra-1,3,5(10)-trien-3-yl ester[(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
estrone 17 beta-3-N-bis(2-chloroethyl)carbamate(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl bis(2-chloroethyl)carbamateEstra-1,3,5(10)-trien-17-one, 3-[[[bis(2-chloroethyl)amino]carbonyl]oxy]-[(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)carbamateESTRA-1,3,5(10)-TRIEN-17-ONE, 3-(((BIS(2-CHLOROETHYL)AMINO)CARBONYL)OXY)-Estrone 17beta-3-N-bis(2-chloroethyl)carbamateorb1987089SCHEMBL29640704
Database identifiers
- CAS
62899-40-5- PubChem CID
- 124946
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 46.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 623
Physicochemical properties
- Boiling point
- 564.7 · 564.7±50.0 °C(Predicted)
- Density
- 1.249 · 1.249±0.06 g/cm3(Predicted)
- pka
- -1.88 · -1.88±0.70(Predicted)
- FDA UNII
- 2081 L03TME · 2081L03TME
Chemistry & industry
Applications
UsesEstromustine (EoM) is the active metabolite of Estramustine phosphate (HY-13627A). Estromustine binds to mutant androgen receptor (m-AR) with EC50 of 2.6 μM in LNCaP, exhibits cytotoxicity in human prostate cells LNCaP with IC50 of 9.73 μM[1].
Upstream & downstream products
Downstream products
Suppliers9 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
常州平博医药研发有限公司086-0519-83990708 18915800124 · [email protected]
上海瀚香生物科技有限公司17754423994 · [email protected]
Changzhou PBpharmaceutical R&D Co.,Ltd0519-83990708 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 18917919676 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
1 records
Compound notes
Loading…