21-({4-[Bis(2-chloroethyl)amino]phenyl}sulfanyl)pregn-4-ene-3,20-dione
Basic information
- CAS
24141-91-1- Standard SMILES
CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)CSc3ccc(N(CCCl)CCCl)cc3)CCC12- InChIKey
PYDWODSWXGKSRQ-UHFFFAOYSA-N- Molecular formula
- C31H41Cl2NO2S
- Average molar mass
- 562.6 g/mol
- Monoisotopic mass
- 561.2235061
Names & identifiers
- Preferred name
- 21-({4-[Bis(2-chloroethyl)amino]phenyl}sulfanyl)pregn-4-ene-3,20-dione
- IUPAC
- 17-[2-[4-[bis(2-chloroethyl)amino]phenyl]sulfanylacetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Names & synonyms
24141-91-121-({4-[bis(2-chloroethyl)amino]phenyl}sulfanyl)pregn-4-ene-3,20-dioneNSC108409DTXSID10946960NSC-108409
Database identifiers
- CAS
24141-91-1- PubChem CID
- 268256
- DTXSID
DTXSID10946960
Properties
Computed structural properties
- XLogP
- 7.1
- Topological polar surface area
- 62.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 880
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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