Basic information
- CAS
90746-92-2- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CC[C@@H]2OS(=O)(=O)O- InChIKey
OFRQUXUVUJJDSU-ZHIYBZGJSA-N- Molecular formula
- C18H24O6S
- Average molar mass
- 368.4 g/mol
- Monoisotopic mass
- 368.12935965
Overview
RN refers to (17beta)-isomer
Names & identifiers
- Preferred name
- 4-Hydroxyestradiol 17-sulfate
- IUPAC
- [(8R,9S,13S,14S,17S)-3,4-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
- English name
- 4-hydroxyestradiol 17-sulfate
- Molecular formula
- C18H24O6S
- Molecular weight
- 368.44
Names & synonyms
4-Hydroxyestradiol 17-sulfate90746-92-24-OH-E2-17-SRefChem:99314[(8R,9S,13S,14S,17S)-3,4-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfateDTXSID909202033,4-Dihydroxyestra-1,3,5(10)-trien-17-yl hydrogen sulfate3,4-Dihydroxyestra-1,3,5(10)-trien-17beta-yl hydrogen sulfateEstra-1,3,5(10)-triene-3,4,17-triol, 17-(hydrogen sulfate), (17bta)-Estra-1,3,5(10)-triene-3,4,17-triol, 17-(hydrogen sulfate), (17β)- (9CI)
Database identifiers
- CAS
90746-92-2- PubChem CID
- 67372
- DTXSID
DTXSID90920203- Nikkaji
- J536.111G
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 616
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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