Basic information
- CAS
105455-76-3- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@]13CC3C[C@@H]2O- InChIKey
PVNKGPKPHWVGIN-YVCKVCSPSA-N- Molecular formula
- C19H24O2
- Average molar mass
- 284.4 g/mol
- Monoisotopic mass
- 284.17763
Overview
J 824 is 14 alpha,15 alpha-methylene estradiol; RN given from Toxline; RN not in Chemline 1/87; structure given in first source
Names & identifiers
- Preferred name
- 14,15-Methylene estradiol
- IUPAC
- (1R,2S,6S,7S,10S)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-triene-6,14-diol
- English name
- STS 661
- Molecular formula
- C19H24O2
- Molecular weight
- 284.4
Names & synonyms
14,15-Methylene estradiol105455-76-3Sts-66114alpha,15alpha-methylene estradiolJ-82414,15-Methylene-1,3,5(10)-estratriene-3,17-diol3,17-Dihydroxy-14,15-methylenestra-1,3,5(10)-trienRefChem:78566Sts 661(4bs,6as,7s,9as,9br)-6a-methyl-4b,6,6a,7,8,8a,9,9b,10,11-decahydro-5h-cyclopropa[1,5]cyclopenta[1,2-a]phenanthrene-2,7-diolDTXSID80909547(1R,2S,6S,7S,10S)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-triene-6,14-diol
Show more names
(14S,15S)-3',15-Dihydrocycloprop[14,15]estra-1,3,5(10)-triene-3,17β-diolCycloprop[14,15]estra-1,3,5(10)-triene-3,17-diol, 3',15-dihydro-, (14S,15β,17β)- (9CI)
J 824Cycloprop(14,15)estra-1,3,5(10)-triene-3,17-diol, 3',15-dihydro-, (15beta,17beta)-6a-Methyl-4b,6,6a,7,8,8a,9,9b,10,11-decahydro-5H-cyclopropa[1,5]cyclopenta[1,2-a]phenanthrene-2,7-diol
Database identifiers
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 462
Physicochemical properties
- Boiling point
- 468.4 · 468.4±45.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- 10.28 · 10.28±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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