[2-[(1R,2R,10R,11S,12S,14S,15R)-12-hydroxy-10,14-dimethyl-7-oxo-17-prop-1-enyl-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-15-yl]-2-oxoethyl] pyridine-4-carboxylate
Basic information
- CAS
65415-41-0- Standard SMILES
CC=CC1O[C@]2(C(=O)COC(=O)c3ccncc3)CC[C@@]3(O1)[C@@H]1CCC4=CC(=O)CC[C@]4(C)[C@H]1[C@@H](O)C[C@]23C- InChIKey
LZHLAFIPUJPCBN-MOPCRLEQSA-N- Molecular formula
- C31H37NO7
- Average molar mass
- 535.6 g/mol
- Monoisotopic mass
- 535.25700252
Overview
See also: Nicocortonide (annotation moved to).
Names & identifiers
- Preferred name
- [2-[(1R,2R,10R,11S,12S,14S,15R)-12-hydroxy-10,14-dimethyl-7-oxo-17-prop-1-enyl-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-15-yl]-2-oxoethyl] pyridine-4-carboxylate
- IUPAC
- [2-[(1R,2R,10R,11S,12S,14S,15R)-12-hydroxy-10,14-dimethyl-7-oxo-17-prop-1-enyl-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-15-yl]-2-oxoethyl] pyridine-4-carboxylate
- English name
- nicocortonide
- Molecular formula
- C31H37NO7
- Molecular weight
- 535.63
Names & synonyms
65415-41-0DTXSID90102435311beta,14,17,21-Tetrahydroxypregn-4-ene-3,20-dione cyclic 14,17-acetal with crotonaldehyde, 21-isonicotinateNS00056577nicocortonidePubChem ID: 7174614,17-[2-Butenylidenebis(oxy)]-11β-hydroxy-21-[(4-pyridinylcarbonyl)oxy]pregn-4-ene-3,20-dionePregn-4-ene-3,20-dione, 14,17-[2-butenylidenebis(oxy)]-11-hydroxy-21-[(4-pyridinylcarbonyl)oxy]-, (11β)-
Database identifiers
- CAS
65415-41-0- PubChem CID
- 71746
- DTXSID
DTXSID901024353
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,110
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 699.7 · 699.7±55.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- pka
- 14.17 · 14.17±0.70(Predicted)
- FDA UNII
- 341 BNG318Y · 341BNG318Y
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…