AC1L1J6Z

Synopsis, Chemistry

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Also known as: Prednisolone-21-acetate, 11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl acetate, Mls000861600, Chembl1519597, Hms2802g03, Bbl036317

Molecular Formula

C₂₃H₃₀O₆

Molecular Weight

402.5 g/mol

InChI Key

LRJOMUJRLNCICJ-UHFFFAOYSA-N

1 2D Structure

AC1L1J6Z

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3

2.1.3 InChI Key

LRJOMUJRLNCICJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Prednisolone 21-acetate

2. Prednisolone Acetate

3. Scherisolone-kristall Suspension

2.2.2 Depositor-Supplied Synonyms

1. Prednisolone-21-acetate

2. 11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl Acetate

3. Mls000861600

4. Chembl1519597

5. Hms2802g03

6. Bbl036317

7. Ccg-43930

8. Stl450998

9. Akos025149896

10. Smr000460384

11. Vs-13418

12. Ft-0674006

13. Sr-01000633805-1

14. Brd-a83567094-001-03-6

15. 2-{1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,7h,9ah,9bh,10h,11h,11ah-cyclopenta[a]phenanthren-1-yl}-2-oxoethyl Acetate

2.3 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₃₀O₆
Molecular Weight	402.5 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	402.20423867 g/mol
Monoisotopic Mass	402.20423867 g/mol
Topological Polar Surface Area	101 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	827
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	7
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1