Estra-1,3,5(10)-triene-3,17-diol, (17-beta)-, 17-((4-(4-(bis(2-chloroethyl)amino)phenyl)-1-oxobutoxy)acetate)
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Basic information
- CAS
75219-45-3- Standard SMILES
CC12CCC3c4ccc(O)cc4CCC3C1CC[C@@H]2OC(=O)COC(=O)CCCc1ccc(N(CCCl)CCCl)cc1- InChIKey
BLZFYQBYJHKGPF-CWTAYCDISA-N- Molecular formula
- C34H43Cl2NO5
- Average molar mass
- 616.6 g/mol
- Monoisotopic mass
- 615.2518289
Names & identifiers
- Preferred name
- Estra-1,3,5(10)-triene-3,17-diol, (17-beta)-, 17-((4-(4-(bis(2-chloroethyl)amino)phenyl)-1-oxobutoxy)acetate)
- IUPAC
- [2-[[(17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-2-oxoethyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
Names & synonyms
KM 220275219-45-3Estra-1,3,5(10)-triene-3,17-diol, (17-beta)-, 17-((4-(4-(bis(2-chloroethyl)amino)phenyl)-1-oxobutoxy)acetate)RefChem:339760DTXSID209966782-{[3-Hydroxyestra-1(10),2,4-trien-17-yl]oxy}-2-oxoethyl 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoate2-{[3-Hydroxyestra-1(10),2,4-trien-17alpha-yl]oxy}-2-oxoethyl 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoate
Database identifiers
- CAS
75219-45-3- PubChem CID
- 53180
- DTXSID
DTXSID20996678
Properties
Computed structural propertiesFilling in
- XLogP
- 8.1
- Topological polar surface area
- 76.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 14
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 891
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