Prednisolone Sodium Metasulfobenzoate

Synopsis, Chemistry

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Also known as: Solupred, Sr3yx73fw2, 3694-41-5, 39175-74-1, Predocol, Prednisolone sulfobenzoate

Molecular Formula

C₂₈H₃₂O₉S

Molecular Weight

544.6 g/mol

InChI Key

WVKSUFYQOHQCMM-YGZHYJPASA-N

FDA UNII

SR3YX73FW2

1 2D Structure

Prednisolone Sodium Metasulfobenzoate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbenzenesulfonic acid

2.1.2 InChI

InChI=1S/C28H32O9S/c1-26-10-8-18(29)13-17(26)6-7-20-21-9-11-28(33,27(21,2)14-22(30)24(20)26)23(31)15-37-25(32)16-4-3-5-19(12-16)38(34,35)36/h3-5,8,10,12-13,20-22,24,30,33H,6-7,9,11,14-15H2,1-2H3,(H,34,35,36)/t20-,21-,22-,24+,26-,27-,28-/m0/s1

2.1.3 InChI Key

WVKSUFYQOHQCMM-YGZHYJPASA-N

2.1.4 Canonical SMILES

CC12CC(C3C(C1CCC2(C(=O)COC(=O)C4=CC(=CC=C4)S(=O)(=O)O)O)CCC5=CC(=O)C=CC35C)O

2.1.5 Isomeric SMILES

C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)C4=CC(=CC=C4)S(=O)(=O)O)O)CCC5=CC(=O)C=C[C@]35C)O

2.2 Other Identifiers

2.2.1 UNII

SR3YX73FW2

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Prednisolone 21-3-sulfobenzoate

2. Prednisolone 21-m-sulfobenzoate

3. Prednisolone Methylsulfobenzoate

4. Prednisolone Sodium Metasulphobenzoate

2.3.2 Depositor-Supplied Synonyms

1. Solupred

2. Sr3yx73fw2

3. 3694-41-5

4. 39175-74-1

5. Predocol

6. Prednisolone Sulfobenzoate

7. Prednisolone 21-m-sulfobenzoate

8. Prednisolone 21-3-sulfobenzoate

9. Unii-sr3yx73fw2

10. Chembl2111103

11. Dtxsid20190432

12. Chebi:135823

13. 3-[2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbenzenesulfonic Acid

14. Pregna-1,4-diene-3,20-dione, 11,17,21-trihydroxy-, Mono(3-sulfobenzoate), (11beta)-

15. Pregna-1,4-diene-3,20-dione, 11,17-dihydroxy-21-((3-sulfobenzoyl)oxy)-, (11beta)-

16. 3-((2-((8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3h-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy)carbonyl)benzenesulfonic Acid

17. Pregna-1,4-diene-3,20-dione, 11,17-dihydroxy-21-((3-sulfobenzoyl)oxy)-, (11.beta.)-

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₂O₉S
Molecular Weight	544.6 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Exact Mass	544.17670377 g/mol
Monoisotopic Mass	544.17670377 g/mol
Topological Polar Surface Area	164 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	1200
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1