N-(dexamethasone 21-S-ethyl-2'-amino)tetramethylrhodamine
Basic information
- CAS
99143-17-6- Standard SMILES
C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSCCNC(=S)Nc1ccc2c(c1)COC21c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21- InChIKey
OKOKCFYACFGLQH-INPVLUOTSA-N- Molecular formula
- C49H57FN4O6S2
- Average molar mass
- 881.1 g/mol
- Monoisotopic mass
- 880.37035606
Overview
structure given in first source
Names & identifiers
- Preferred name
- N-(dexamethasone 21-S-ethyl-2'-amino)tetramethylrhodamine
- IUPAC
- 1-[3',6'-bis(dimethylamino)spiro[3H-2-benzofuran-1,9'-xanthene]-5-yl]-3-[2-[2-[(10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]sulfanylethyl]thiourea
- English name
- N-(dexamethasone 21-S-ethyl-2'-amino)tetramethylrhodamine
- Molecular formula
- C49H57FN4O6S2
- Molecular weight
- 881.1284832
Names & synonyms
Dex-C2-rho99143-17-6N-(Dexamethasone 21-S-ethyl-2'-amino)tetramethylrhodamineRefChem:1623521-[3',6'-bis(dimethylamino)spiro[3H-2-benzofuran-1,9'-xanthene]-5-yl]-3-[2-[2-[(10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]sulfanylethyl]thioureaN-(3',6'-Bis(dimethylamino)spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-5(or 6)-yl)-N'-(2-(((11beta,16alpha)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl)thio)ethyl)thioureaThiourea, N-(3',6'-bis(dimethylamino)spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-5(or 6)-yl)-N'-(2-(((11beta,16alpha)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl)thio)ethyl)-
Database identifiers
- CAS
99143-17-6- PubChem CID
- 3033892
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 181 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 9
- Heavy atoms
- 62
- Formal charge
- 0
- Complexity
- 1,800
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