AG00EBWG

641-77-0 | (8S,9S,10R,11S,13S,14S,17R)-17-Acetyl-11,17-dihydroxy-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one

AG00EBWG

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CAS Number	641-77-0
Catalog Number	AG00EBWG(AGN-PC-0OELN0)
Chemical Name	(8S,9S,10R,11S,13S,14S,17R)-17-Acetyl-11,17-dihydroxy-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one
EC Number	211-375-7
IUPAC Name	(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
InChI	InChI=1S/C21H30O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1
InChI Key	LCZBQMKVFQNSJR-UJPCIWJBSA-N
MDL Number	MFCD00056476
Molecular Formula	C21H30O4
Molecular Weight	346.4605
SMILES	CC([C@@]1(O)CC[C@@]2([H])[C@]3([H])CCC4=CC(CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C)=O)=O
Synonyms	21-deoxycortisol, 21-deoxycortisol, (11alpha)-isomer, 21-deoxycortisol, (9beta,10alpha,11alpha)-isomer, 21-Deoxycortisol, 641-77-0, 21-Deoxy Cortisol, 21-DESOXYCORTISOL, MLS000028688, MLS001148457, 11beta,17alpha-Dihydroxypregn-4-ene-3,20-dione, SMR000058692, 4-Pregnen-11-beta,17-diol-3,20-dione, 21-Deoxyhydrocortisone, (8S,9S,10R,11S,13S,14S,17R)-17-Acetyl-11,17-dihydroxy-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one, 21-Dehydrohydrocortisone, 4-Pregnene-11beta,17alpha-diol-3,20-dione, 11-beta,17-alpha-Dihydroxypregn-4-ene-3,20-dione, 11beta,17alpha-Dihydroxyprogesterone, EINECS 211-375-7, Opera_ID_1875, AC1L3OX1, SCHEMBL139279, 11|A,17-Dihydroxypogesterone, CHEMBL1527439, LCZBQMKVFQNSJR-UJPCIWJBSA-N, 11|A,17|A-Dihydroxyprogesterone, HMS2235F11, LMST02030195, ZINC13540545, 4-Pregnene-11|A,17|A-diol-3,20-dione, Pregn-4-ene-11|A,17|A-diol-3,20-dione, 11|A,17|A-Dihydroxy-4-pregnene-3,20-dione, 11|A,17|A-Dihydroxypregn-4-ene-3,20-dione, C05497, Pregn-4-ene-11beta-17alpha-diol-3-20-dione, C-44120, (11|A)-11,17-Dihydroxypregn-4-ene-3,20-dione, 2A30EDDE-FAB3-4B14-BB2C-5ADD955FD9AB, (8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one, 21-Deoxycortisol solution, 100 mug/mL in methanol, ampule of 1 mL, certified reference material, Hydrocortisone EP Impurity L, C21H30O4, CID92827, AR-1D7871, C21-H30-O4, CS-O-14102, 11beta,17alpha-Dihydroxy-4-pregnene-3,20-dione, Pregn-4-ene-3,20-dione, 11.beta.,17-dihydroxy-, Pregn-4-ene-3,20-dione, 11,17-dihydroxy-, (11.beta.)-, 6622-00-0,

Complexity	667
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	7
Defined Bond Stereocenter Count	0
Exact Mass	346.214g/mol
Formal Charge	0
Heavy Atom Count	25
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	346.467g/mol
Monoisotopic Mass	346.214g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	74.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H302+H312+H332-H361
Packing Group	\N
Precautionary statements	P280-P301+P310+P330-P302+P352+P312-P304+P340+P311
UN Code	\N

Certificate of Analysis

Lot Number