AG00IJEE

95716-70-4 | Pregna-4,9(11)-diene-7,21-dicarboxylic acid, 17-hydroxy-3-oxo-,g-lactone, methyl ester, (7a,17a)-

AG00IJEE

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CAS Number	95716-70-4
Catalog Number	AG00IJEE(AGN-PC-0W5C7I)
Chemical Name	Pregna-4,9(11)-diene-7,21-dicarboxylic acid, 17-hydroxy-3-oxo-,g-lactone, methyl ester, (7a,17a)-
EC Number	619-164-5
IUPAC Name	methyl (7R,8R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
InChI	InChI=1S/C24H30O5/c1-22-8-4-15(25)12-14(22)13-16(21(27)28-3)20-17(22)5-9-23(2)18(20)6-10-24(23)11-7-19(26)29-24/h5,12,16,18,20H,4,6-11,13H2,1-3H3/t16-,18+,20-,22+,23+,24-/m1/s1
InChI Key	GWEKWJOSBYDYDP-DPOGTSLVSA-N
MDL Number	MFCD11112034
Molecular Formula	C24H30O5
Molecular Weight	398.4920
SMILES	O=C([C@@H]1CC2=CC(CC[C@]2(C)C3=CC[C@]4(C)[C@](OC5=O)(CC5)CC[C@@]4([H])[C@]13[H])=O)OC
Synonyms	95716-70-4, (2'R,7R,8R,10S,13S,14S)-Methyl 10,13-dimethyl-3,5'-dioxo-1,2,3,4',5',6,7,8,10,12,13,14,15,16-tetradecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-7-carboxylate, AK-72896, methyl (2R,2'S,9'R,10'R,11'S,15'S)-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-1'(17'),6'-diene-9'-carboxylate, (7a,17a)-17-Hydroxy-3-oxo-pregna-4,9(11)-diene-7,21-dicarboxylic acid g-lactone methyl ester, (7a,17a)-17-Hydroxy-3-oxo-pregna-4,9(11)-diene-7,21-dicarboxylicacid g-lactone methyl ester, Pregna-4,9(11)-diene-7,21-carboxylic acid,17-hydroxy-3-oxo-g-lactone, methyl ester(7a,17a), SCHEMBL14085016, ZINC5535010, MFCD01244531, AKOS015920137, DS-1266, AJ-54276, BC220366, BR-72896, S-2821, Q-102808, (17R)-3-Oxo-7alpha-(methoxycarbonyl)-17-hydroxypregna-4,9(11)-diene-21-carboxylic acid 21,17-lactone, methyl (2R,2'S,9'R,10'R,11'S,15'S)-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tetracyclo[8.7.0.0(2),?.0(1)(1),(1)?]heptadecane]-1'(17'),6'-diene-9'-carboxylate, Pregna-4,9(11)-diene-7,21-dicarboxylic acid, 17-hydroxy-3-oxo-,g-lactone, methyl ester, (7a,17a)-, ZINC04010582, ACN-044339, CID10272193, Pregna-4,9(11)-diene-7,21-dicarboxylic acid,17-hydroxy-3-oxo,g-lactone,methyl ester,

Complexity	869
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	0
Exact Mass	398.209g/mol
Formal Charge	0
Heavy Atom Count	29
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	398.499g/mol
Monoisotopic Mass	398.209g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	69.7A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H402
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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