Basic information
- CAS
24141-92-2- Standard SMILES
CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CSc1ccc(N(CCCl)CCCl)cc1- InChIKey
IIAURZWRQXTDJL-UHFFFAOYSA-N- Molecular formula
- C31H41Cl2NO4S
- Average molar mass
- 594.6 g/mol
- Monoisotopic mass
- 593.2133354
Names & identifiers
- Preferred name
- 21-({4-[Bis(2-chloroethyl)amino]phenyl}sulfanyl)-11,17-dihydroxypregn-4-ene-3,20-dione
- IUPAC
- 17-[2-[4-[bis(2-chloroethyl)amino]phenyl]sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Names & synonyms
24141-92-2NSC11039221-({4-[bis(2-chloroethyl)amino]phenyl}sulfanyl)-11,17-dihydroxypregn-4-ene-3,20-dioneDTXSID70946961NSC-110392
Database identifiers
- CAS
24141-92-2- PubChem CID
- 269397
- DTXSID
DTXSID70946961
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 964
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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