[2-[(8S,9R,10S,13R,14S,16R,17R)-9-fluoro-17-hydroxy-13-(iodomethyl)-10,16-dimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Basic information
- CAS
1881-17-0- Standard SMILES
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21CI- InChIKey
QFOSFMQRKLDCKT-DSKBABDPSA-N- Molecular formula
- C24H28FIO6
- Average molar mass
- 558.4 g/mol
Names & identifiers
- Preferred name
- [2-[(8S,9R,10S,13R,14S,16R,17R)-9-fluoro-17-hydroxy-13-(iodomethyl)-10,16-dimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
- IUPAC
- [2-[(8S,9R,10S,13R,14S,16R,17R)-9-fluoro-17-hydroxy-13-(iodomethyl)-10,16-dimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
- English name
- (S)-1,2,3,4-Tetrahydroisoquinoline-3-methanol
- Molecular formula
- C24H28FIO6
- Molecular weight
- 558.38
Names & synonyms
2-((8S,9R,10S,13R,14S,16R,17R)-9-Fluoro-17-hydroxy-13-(iodomethyl)-10,16-dimethyl-3,11-dioxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate1881-17-0(S)-1,2,3,4-TETRAHYDROISOQUINOLYLMETHAN-3-OL(S)-1,2,3,4-Tetrahydroisoquinoline-3-methanol3-HYDROXYMETHYL-1,2,3,4-TETRAHYDROISOQUINOLINE(3S)-1,2,3,4-Tetrahydro-3-Isoquinolinylmethanol(S)-1,2,3,4-TETRAHYDROISOQUINOLIN-3-YL-METHANOL(S)-(-)-1,2,3,4-TETRAHYDROISOQUINOLINE-3-METHANOL(S)-3-HYDROXYMETHYL-1,2,3,4-TETRAHYDROISOQUINOLINEPregna-1,4-diene-3,11,20-trione 9-fluoro-17,21-dihydroxy-18-iodo-16α-methyl-, 9-fluoro-17,21-dihydroxy-18-iodo-16α-methyl-, 21-acetate (8CI)
Database identifiers
- CAS
1881-17-0
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 97.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 974
Physicochemical properties
- Melting point
- 114 · 114-116 °C(lit.)
- Boiling point
- 634.6 · 634.6±55.0 °C(Predicted)
- Density
- 1.58 · 1.58±0.1 g/cm3(Predicted)
- pka
- 11.58 · 11.58±0.70(Predicted)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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