17-(Acetylsulfanyl)estra-1(10),2,4-trien-3-yl acetate
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Basic information
- CAS
6965-34-0- Standard SMILES
CC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(SC(C)=O)CCC12- InChIKey
RVOGPLZAOZWWPL-UHFFFAOYSA-N- Molecular formula
- C22H28O3S
- Average molar mass
- 372.5 g/mol
- Monoisotopic mass
- 372.17591592
Names & identifiers
- Preferred name
- 17-(Acetylsulfanyl)estra-1(10),2,4-trien-3-yl acetate
- IUPAC
- (17-acetylsulfanyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) acetate
Names & synonyms
6965-34-0NCIOpen2_00849917-(Acetylsulfanyl)estra-1(10),2,4-trien-3-yl acetateDTXSID20989762NSC67576NSC-67576
Database identifiers
- CAS
6965-34-0- PubChem CID
- 249333
- DTXSID
DTXSID20989762
Properties
Computed structural propertiesFilling in
- XLogP
- 3.9
- Topological polar surface area
- 68.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 576
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Compound notes
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