N-(2-Chloroethyl)-N'-(1-{[17-hydroxyestra-1(10),2,4-trien-3-yl]oxy}-1-oxopropan-2-yl)-N-nitrosocarbamimidic acid
Basic information
- CAS
89083-85-2- Standard SMILES
CC(NC(=O)N(CCCl)N=O)C(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(O)CCC12- InChIKey
VCHIMDQFARCAGF-UHFFFAOYSA-N- Molecular formula
- C24H32ClN3O5
- Average molar mass
- 478 g/mol
- Monoisotopic mass
- 477.2030488
Names & identifiers
- Preferred name
- N-(2-Chloroethyl)-N'-(1-{[17-hydroxyestra-1(10),2,4-trien-3-yl]oxy}-1-oxopropan-2-yl)-N-nitrosocarbamimidic acid
- IUPAC
- (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 2-[[2-chloroethyl(nitroso)carbamoyl]amino]propanoate
Names & synonyms
DTXSID401008641N-(2-Chloroethyl)-N'-(1-{[17-hydroxyestra-1(10),2,4-trien-3-yl]oxy}-1-oxopropan-2-yl)-N-nitrosocarbamimidic acid
Database identifiers
- CAS
89083-85-2- PubChem CID
- 67371
- DTXSID
DTXSID401008641
Properties
Computed structural properties
- XLogP
- 3.4
- 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
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Compound notes
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