Basic information
- CAS
84371-31-3- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(O)cc4[C@@H](OC(=O)CCC(=O)O)C[C@H]3[C@@H]1C[C@@H](O)C2=O- InChIKey
DQOUUNHNWYQXAB-ZVDJSPIDSA-N- Molecular formula
- C22H26O7
- Average molar mass
- 402.4 g/mol
- Monoisotopic mass
- 402.16785316
Overview
structure given in first source
Names & identifiers
- Preferred name
- 6 Alpha,16 alpha-dihydroxyestrone 6-hemisuccinate
- IUPAC
- 4-[[(6S,8R,9S,13S,14S,16R)-3,16-dihydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl]oxy]-4-oxobutanoic acid
- English name
- 6 alpha,16 alpha-dihydroxyestrone 6-hemisuccinate
- Molecular formula
- C22H26O7
- Molecular weight
- 402.43764
Names & synonyms
6,16-DhehsEstra-1,3,5(10)-trien-17-one, 6-(3-carboxy-1-oxopropoxy)-3,16-dihydroxy-, (6alpha,16alpha)-RefChem:9136156 Alpha,16 Alpha-dihydroxyestrone 6-hemisuccinate3,6 alpha,16 alpha-trihydroxy-1,3,5(10)-estratrien-17-one 6-hemisuccinate84371-31-34-[[(6S,8R,9S,13S,14S,16R)-3,16-dihydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl]oxy]-4-oxobutanoic acidDTXSID1010046526alpha,16alpha-Dihydroxyestrone 6-hemisuccinate3,6alpha,16alpha-Trihydroxy-1,3,5(10)-estratrien-17-one 6-hemisuccinate4-{[3,16-Dihydroxy-17-oxoestra-1,3,5(10)-trien-6-yl]oxy}-4-oxobutanoic acid4-{[3,16alpha-Dihydroxy-17-oxoestra-1,3,5(10)-trien-6alpha-yl]oxy}-4-oxobutanoic acid
Database identifiers
- CAS
84371-31-3- PubChem CID
- 134754
- DTXSID
DTXSID101004652
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 691
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…