Basic information
- CAS
93398-55-1- Standard SMILES
CC(NC(=O)N(CCCl)N=O)C(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C- InChIKey
LHNZBVWWOZMRLW-UHFFFAOYSA-N- Molecular formula
- C24H32ClN3O5
- Average molar mass
- 478 g/mol
- Monoisotopic mass
- 477.2030488
Overview
RN refers to (L-Ala)-(17-beta)-isomer
Names & identifiers
- Preferred name
- 1-(2-Chloroethyl)-1-nitrosocarbamoylalanine estradiol-17-ester
- IUPAC
- (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-[[2-chloroethyl(nitroso)carbamoyl]amino]propanoate
- English name
- 1-(2-chloroethyl)-1-nitrosocarbamoylalanine estradiol-17-ester
- Molecular formula
- C24H32ClN3O5
- Molecular weight
- 477.98
Names & synonyms
93398-55-11-(2-Chloroethyl)-1-nitrosocarbamoylalanine estradiol-17-esterCNC-ala-E2-17-esterRefChem:741023-hydroxyestra-1,3,5(10)-trien-17-yl n-[(2-chloroethyl)(nitroso)carbamoyl]alaninate(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-[[2-chloroethyl(nitroso)carbamoyl]amino]propanoate2-chloroethylnitrosocarbamoyl-L-alanine 17-oestradiol esterN-(2-Chloroethyl)-N-nitrosocarbamoyl-L-alanine-estradiol-17-esterL-Alanine, N-(((2-chloroethyl)nitrosoamino)carbonyl)-, (17-beta)-3-hydroxyestra-1,3,5(10)-trien-17-yl esterL-Alanine, N-[[(2-chloroethyl)nitrosoamino]carbonyl]-, (17β)-3-hydroxyestra-1,3,5(10)-trien-17-yl ester (9CI)
Database identifiers
- CAS
93398-55-1- PubChem CID
- 67377
- DTXSID
DTXSID80275698
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 754
Physicochemical properties
- Melting point
- 143 °C · 143 °C
- Density
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- pka
- 9.42 · 9.42±0.46(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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