Basic information
- CAS
80-96-6- Standard SMILES
C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)COC(=O)CCC(=O)O)CC[C@@H]12- InChIKey
KLRNMIUKAXHHFS-ZILYODKUSA-N- Molecular formula
- C25H36O6
- Average molar mass
- 432.5 g/mol
- Monoisotopic mass
- 432.25118887
Names & identifiers
- Preferred name
- Hydroxydione hydrogen succinate
- IUPAC
- 4-[2-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
- English name
- 21-hydroxy-5beta-pregnane-3,20-dione 21-(hydrogen succinate)
- Molecular formula
- C25H36O6
- Molecular weight
- 432.55
Names & synonyms
Hydroxydione hydrogen succinate80-96-66LJJ67GNMVHydroxydione Succinic AcidHydroxydione succinateHydroxydionhydrogensuccinatUNII-6LJJ67GNMVEINECS 201-314-221-Hydroxy-5beta-pregnane-3,20-dione 21-(hydrogen succinate)3,20-Dioxo-5beta-pregnan-21-yl hydrogensuccinatCHEMBL2110850DTXSID00861577
Show more names
3-[(3,20-Dioxo-5β-pregnan-21-yl)oxycarbonyl]propanoic acidPregnane-3,20-dione,21-(3-carboxy-1-oxopropoxy)-, (5b)- (9CI)Pregnane-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-, (5β)- (9CI)Succinic acid 1-[2-oxo-2-(3-oxo-5β-androstane-17β-yl)ethyl] ester
5.beta.-Pregnane-3,20-dione, 21-hydroxy-, hydrogen succinatePregnane-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-, (5.beta.)-4-[2-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acidNS001228935beta-Pregnane-3,20-dione, 21-hydroxy-, succinateQ2726510621-HYDROXY-5.BETA.-PREGNANE-3,20-DIONE SUCCINATE4-[(3,20-Dioxo-5beta-pregnan-21-yl)oxy]-4-oxobutanoic acid
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 97.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 774
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- FDA UNII
- 6 LJJ67GNMV · 6LJJ67GNMV
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers1 total
湖北玖天生物医药科技有限公司027-88013699 17354350817 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…