Basic information
- CAS
17916-85-7- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CC(=O)[C@@H]2O- InChIKey
QJFFNUBKYWXXCO-YONAWACDSA-N- Molecular formula
- C18H22O6S
- Average molar mass
- 366.4 g/mol
- Monoisotopic mass
- 366.11370959
Overview
structure in first source
Names & identifiers
- Preferred name
- 16-Oxoestradiol 3-sulfate
- IUPAC
- [(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-16-oxo-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
- English name
- 16-oxoestradiol 3-sulfate
- Molecular weight
- 0
Names & synonyms
16-OE-3-S17916-85-716-Oxoestradiol 3-sulfateEstra-1,3,5(10)-trien-16-one, 17-hydroxy-3-(sulfooxy)-, (17beta)-RefChem:79058DTXSID6093918517-Hydroxy-16-oxoestra-1(10),2,4-trien-3-yl hydrogen sulfate17beta-Hydroxy-16-oxoestra-1(10),2,4-trien-3-yl hydrogen sulfate
Database identifiers
- CAS
17916-85-7- PubChem CID
- 66844
- DTXSID
DTXSID60939185
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 655
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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