Prednisolone Succinate

Synopsis, Chemistry

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Also known as: Schembl945987

Molecular Formula

C₂₅H₃₂O₈

Molecular Weight

460.5 g/mol

InChI Key

APGDTXUMTIZLCJ-OAYJTMACSA-N

1 2D Structure

Prednisolone Succinate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[2-[(8S,9S,10R,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]-4-oxobutanoic acid

2.1.2 InChI

InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18?,22+,23-,24-,25-/m0/s1

2.1.3 InChI Key

APGDTXUMTIZLCJ-OAYJTMACSA-N

2.1.4 Canonical SMILES

CC12CC(C3C(C1CCC2(C(=O)COC(=O)CCC(=O)O)O)CCC4=CC(=O)C=CC34C)O

2.1.5 Isomeric SMILES

C[C@]12CC([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC4=CC(=O)C=C[C@]34C)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl945987

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₃₂O₈
Molecular Weight	460.5 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	460.20971797 g/mol
Monoisotopic Mass	460.20971797 g/mol
Topological Polar Surface Area	138 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	950
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1