4-[(11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl)oxy]-4-oxobutanoic acid--2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethan-1-ol (1/1)
Basic information
- CAS
5714-75-0- Standard SMILES
CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1- InChIKey
QKKLKGVIECOSRM-UHFFFAOYSA-N- Molecular formula
- C46H58ClN3O9S
- Average molar mass
- 864.5 g/mol
- Monoisotopic mass
- 863.3582293
Names & identifiers
- Preferred name
- 4-[(11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl)oxy]-4-oxobutanoic acid--2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethan-1-ol (1/1)
- IUPAC
- 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;4-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoic acid
Names & synonyms
DTXSID709726044-[(11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl)oxy]-4-oxobutanoic acid--2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethan-1-ol (1/1)
Database identifiers
- CAS
5714-75-0- PubChem CID
- 21946
- DTXSID
DTXSID70972604
Properties
Computed structural properties
- Topological polar surface area
- 193 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 13
- Heavy atoms
- 60
- Formal charge
- 0
- Complexity
- 1,410
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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