Basic information
- CAS
31478-25-8- Standard SMILES
CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1c([N+](=O)[O-])cc(C)c([O-])c1[N+](=O)[O-])C1O[C@](CC)(C2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C.[Na+]- InChIKey
TVJPZEUKYSDGFS-HPVVMJRXSA-M- Molecular formula
- C33H51N2NaO10
- Average molar mass
- 658.8 g/mol
- Monoisotopic mass
- 658.34414011
Overview
structure given in UD
Names & identifiers
- Preferred name
- Ro 20-0083
- IUPAC
- sodium 3-[(3R,4S,5S,7R)-7-[(3S,5S)-5-ethyl-5-[(5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-6-methyl-2,4-dinitrophenolate
- English name
- Ro 20-0083
- Molecular formula
- C33H52N2O10.Na
- Molecular weight
- 659.76
Names & synonyms
31478-25-8Ro 20-0083R0-20-00834-Nonanone, 3-(5-ethyl-5-(5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-methyl-2-furanyl)-6-hydroxy-9-(3-hydroxy-4-methyl-2,6-dinitrophenyl)-5,7-dimethyl-, monosodium salt, (2R-(2alpha(2S*(3R*,5S*,6S*,7R*),3S*,5S*),5alpha,6beta))-RefChem:179636sodium;3-[(3R,4S,5S,7R)-7-[(3S,5S)-5-ethyl-5-[(5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-6-methyl-2,4-dinitrophenolate
Database identifiers
- CAS
31478-25-8- PubChem CID
- 5748366
Properties
Computed structural properties
- Topological polar surface area
- 191 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 12
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,030
Chemistry & industry
Applications
DescriptionRo 20-0083 is an inhibitor of hepatic fatty acid synthesis.
Suppliers2 total
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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