AG001B6C

13951-70-7 | Pregna-1,4-diene-3,20-dione, 11,16,17,21-tetrahydroxy-, (11β,16α)-

AG001B6C

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CAS Number	13951-70-7
Catalog Number	AG001B6C(AGN-PC-0O1UM9)
Chemical Name	Pregna-1,4-diene-3,20-dione, 11,16,17,21-tetrahydroxy-, (11β,16α)-
EC Number	237-731-1
IUPAC Name	(8S,9S,10R,11S,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
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
InChI Key	SEKYBDYVXDAYPY-ILNISADRSA-N
MDL Number	MFCD00872019
Molecular Formula	C21H28O6
Molecular Weight	376.4434
SMILES	C[C@@]12[C@]([C@]3([C@]([C@@H](O)C1)([C@]4(C)C(CC3)=CC(=O)C=C4)[H])[H])(C[C@@H](O)[C@@]2(C(CO)=O)O)[H]
UNII	SW97540DC2
Synonyms	13951-70-7, 16alpha-Hydroxyprednisolone, UNII-SW97540DC2, 11beta,16alpha,17,21-Tetrahydroxypregna-1,4-diene-3,20-dione, SW97540DC2, 11b,16a,17a,21-Tetrahydroxypregna-1,4-diene-3,20-dione, Pregna-1,4-diene-3,20-dione, 11,16,17,21-tetrahydroxy-, (11b,16a)-, 16|A-Hydroxyprednisolone, EINECS 237-731-1, 16A-HYDROXY-PREDNISOLONE, (8S,9S,10R,11S,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, PubChem12675, 16|A-hydroxy-prednisolone, EC 237-731-1, SCHEMBL145096, (11|A,16|A)-11,16,17,21-Tetrahydroxypregna-1,4-diene-3,20-dione, (11beta,16alpha)-11,16,17,21-tetrahydroxypregna-1,4-diene-3,20-dione, CHEMBL3542319, SEKYBDYVXDAYPY-ILNISADRSA-N, (8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one, BCP04133, MFCD00872019, ZINC22066879, AKOS025286083, BCP9000061, AJ-80954, CJ-17313, BCP0726000097, AB2000752, ST24038247, 951T707, Q-101381, Budesonide Impurity A (16-alpha-Hydroxy-Prednisolone), (11?,16?)-11,16,17,21-Tetrahydroxypregna-1,4-diene-3,20-dione, Pregna-1,4-diene-3,20-dione, 11,16,17,21-tetrahydroxy-, (11beta,16alpha)-, (11|A,16|A)-11,16,17,21-Tetrahydroxypregna-1,4-diene-3,20-dione; 16|A-Hydroxyprednisolone, (9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one, 11beta,16alpha,17,21-Tetrahydroxypregna-1,4-diene-3,20-dione (16alpha-Hydroxyprednisolone), 16alpha-Hydroxyprednisolone (11beta,16alpha,17,21-Tetrahydroxypregna-1,4-diene-3,20-dione), 16a-Hydroxyprednisolone, 16 ? Hydroxy Prednisolone, 16alpha-Hydroxy-prednisonlone, 16-Alpha-Hydroxy Prednisolone, C21H28O6, C21-H28-O6, CS-O-00864, CID11047056, 11|A,16|A,17|A,21-Tetrahydroxypregna-1,4-diene-3,20-dione, Pregna-1,4-diene-3,20-dione, 11.beta.,16.alpha.,17,21-tetrahydroxy-, Pregna-1,4-diene-3,20-dione, 11,16,17,21-tetrahydroxy-, (11.beta.,16.alpha.)-,

Complexity	756
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	0
Exact Mass	376.189g/mol
Formal Charge	0
Heavy Atom Count	27
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	376.449g/mol
Monoisotopic Mass	376.189g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	115A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number