Basic information
- CAS
3386-05-8- Standard SMILES
CC(=O)OCC=C1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C- InChIKey
NLUGGDMYWGAERB-TVHFUECYSA-N- Molecular formula
- C24H34O4
- Average molar mass
- 386.5 g/mol
- Monoisotopic mass
- 386.24570956
Names & identifiers
- Preferred name
- 11beta,21-Dihydroxy-6alpha-methylpregna-4,17(20)-dien-3-one 21-acetate
- IUPAC
- 2-[(6S,8S,9S,10R,11S,13S,14S)-11-hydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]ethyl acetate
- English name
- 11beta,21-dihydroxy-6alpha-methylpregna-4,17(20)-dien-3-one 21-acetate
- Molecular formula
- C24H34O4
- Molecular weight
- 386.53
Names & synonyms
3386-05-811beta,21-Dihydroxy-6alpha-methylpregna-4,17(20)-dien-3-one 21-acetateDTXSID50955450EINECS 222-205-611-hydroxy-6-methyl-3-oxopregna-4,17-dien-21-yl acetate11beta-Hydroxy-6alpha-methyl-3-oxopregna-4,17-dien-21-yl acetate6α-Methyl-3-oxopregna-4,17(20)-diene-11β,21-diol 21-acetate21-acetoxy-11β-hydroxy-6α-methyl-pregna-4,17(20)c-dien-3-onePregna-4,17(20)-dien-3-one, 21-(acetyloxy)-11-hydroxy-6-methyl-, (6α,11β)- (9CI)
Database identifiers
- CAS
3386-05-8- PubChem CID
- 102406
- DTXSID
DTXSID50955450- EC Number
- 222-205-6
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 750
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 524.6 · 524.6±50.0 °C(Predicted)
- Density
- 1.15 · 1.15±0.1 g/cm3(Predicted)
- pka
- 14.62 · 14.62±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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