17-Oxoestra-1(10),2,4-trien-3-yl hexopyranosiduronate
Basic information
- CAS
15042-89-4- Standard SMILES
CC12CCC3c4ccc(OC5OC(C(=O)[O-])C(O)C(O)C5O)cc4CCC3C1CCC2=O- InChIKey
FJAZVHYPASAQKM-UHFFFAOYSA-M- Molecular formula
- C24H29O8-
- Average molar mass
- 445.5 g/mol
- Monoisotopic mass
- 445.18624288
Names & identifiers
- Preferred name
- 17-Oxoestra-1(10),2,4-trien-3-yl hexopyranosiduronate
- IUPAC
- 3,4,5-trihydroxy-6-[(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]oxane-2-carboxylate
Names & synonyms
DTXSID50115054415042-89-417-Oxoestra-1(10),2,4-trien-3-yl hexopyranosiduronateI(2)-D-Glucopyranosiduronic acid, 17-oxoestra-1,3,5(10)-trien-3-yl, ion(1-)
Database identifiers
- CAS
15042-89-4- PubChem CID
- 3616752
- DTXSID
DTXSID501150544
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 2
- Heavy atoms
- 32
- Formal charge
- -1
- Complexity
- 751
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…