16Alpha-Hydroxyprednisolone

Synopsis, Chemistry

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Also known as: 16-alpha-hydroxy prednisolone, Schembl647326, Akos016002041, Ds-16271

Molecular Formula

C₂₁H₂₈O₆

Molecular Weight

376.4 g/mol

InChI Key

SEKYBDYVXDAYPY-YGICJOMNSA-N

1 2D Structure

16Alpha-Hydroxyprednisolone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(8S,9S,10R,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

2.1.2 InChI

InChI=1S/C21H28O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h5-7,13-16,18,22,24-25,27H,3-4,8-10H2,1-2H3/t13-,14-,15?,16+,18+,19-,20-,21-/m0/s1

2.1.3 InChI Key

SEKYBDYVXDAYPY-YGICJOMNSA-N

2.1.4 Canonical SMILES

CC12CC(C3C(C1CC(C2(C(=O)CO)O)O)CCC4=CC(=O)C=CC34C)O

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 16-alpha-hydroxy Prednisolone

2. Schembl647326

3. Akos016002041

4. Ds-16271

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₈O₆
Molecular Weight	376.4 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	376.18858861 g/mol
Monoisotopic Mass	376.18858861 g/mol
Topological Polar Surface Area	115 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	756
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1