AG002G89

192704-56-6 | Pregn-4-ene-7,21-dicarboxylic acid, 11,17-dihydroxy-3-oxo-, γ-lactone, methyl ester, (7α,11α,17α)-

AG002G89

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CAS Number	192704-56-6
Catalog Number	AG002G89(AGN-PC-0QLGG1)
Chemical Name	Pregn-4-ene-7,21-dicarboxylic acid, 11,17-dihydroxy-3-oxo-, γ-lactone, methyl ester, (7α,11α,17α)-
EC Number	606-281-1
IUPAC Name	methyl (7R,8S,9S,10R,11R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
InChI	InChI=1S/C24H32O6/c1-22-7-4-14(25)10-13(22)11-15(21(28)29-3)19-16-5-8-24(9-6-18(27)30-24)23(16,2)12-17(26)20(19)22/h10,15-17,19-20,26H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,20+,22+,23+,24-/m1/s1
InChI Key	ZYDNRZOTRVTMRC-IIYDDONESA-N
MDL Number	MFCD18252911
Molecular Formula	C24H32O6
Molecular Weight	416.5073
SMILES	C(=O)(OC)[C@H]1[C@H]2[C@H]3[C@@](C)([C@@]4(CC3)CCC(=O)O4)C[C@H]([C@@H]2[C@@]2(C(=CC(=O)CC2)C1)C)O
Synonyms	11-A-Hydroxy canrenone methyl ester, 192704-56-6, AC1LCTRG, 11alpha-Hydroxymexrenone, DTXSID00348419, BDBM225710, CS340, MFCD18252911, ZINC13465858, AKOS015920011, DS-1070, 11-alpha-Hydroxy canrenone methyl ester, AJ-63852, BR-41221, ST24027181, W4125, S-3371, (2'R,7R,8S,9S,10R,11R,13S,14S)-methyl 11-hydroxy-10,13-dimethyl-3,5'-dioxo-1,2,3,4',5',6,7,8,9,10,11,12,13,14,15,16-hexadecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-7-carboxylate, methyl (1'S,2R,2'R,9'R,10'S,11'S,15'S,17'R)-17'-hydroxy-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tetracyclo[8.7.0.0(2),?.0(1)(1),(1)?]heptadecan]-6'-ene-9'-carboxylate, methyl (1'S,2R,2'R,9'R,10'S,11'S,15'S,17'R)-17'-hydroxy-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-6'-ene-9'-carboxylate, Methyl (7R,8S,9S,10R,11R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3,5'-dioxo-1,2,3,4',5',6,7,8,9,10,11,12,13,14,15,16-hexadecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-7-carboxylate, methyl (7R,8S,9S,10R,11R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate, Pregn-4-ene-7,21-dicarboxylic acid, 11,17-dihydroxy-3-oxo-, gamma-lactone, methyl ester, (7alpha,11alpha,17alpha)-, C24H32O6, CID637221, ZINC04343991,

Complexity	847
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	0
Exact Mass	416.22g/mol
Formal Charge	0
Heavy Atom Count	30
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	416.514g/mol
Monoisotopic Mass	416.22g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	89.9A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number