AG00FUMX

Name: (3S,4aS,6R,8R)-2,2,7,7-Tetramethyl-3,6,8-tris(3-methyl-2-butenyl)-10-(3,4-dihydroxybenzoyl)-3,4,6,7-tetrahydro-5H-4a,8-methano-2H-cycloocta[b]pyran-9,11(8H)-dione
Brand: Angene Chemical
SKU: AG00FUMX

71117-97-0 | (3S,4aS,6R,8R)-2,2,7,7-Tetramethyl-3,6,8-tris(3-methyl-2-butenyl)-10-(3,4-dihydroxybenzoyl)-3,4,6,7-tetrahydro-5H-4a,8-methano-2H-cycloocta[b]pyran-9,11(8H)-dione

Chemical structure of (3S,4aS,6R,8R)-2,2,7,7-Tetramethyl-3,6,8-tris(3-methyl-2-butenyl)-10-(3,4-dihydroxybenzoyl)-3,4,6,7-tetrahydro-5H-4a,8-methano-2H-cycloocta[b]pyran-9,11(8H)-dione, CAS 71117-97-0

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CAS Number	71117-97-0
Catalog Number	AG00FUMX(AGN-PC-0TYP5T)
Chemical Name	(3S,4aS,6R,8R)-2,2,7,7-Tetramethyl-3,6,8-tris(3-methyl-2-butenyl)-10-(3,4-dihydroxybenzoyl)-3,4,6,7-tetrahydro-5H-4a,8-methano-2H-cycloocta[b]pyran-9,11(8H)-dione
IUPAC Name	(1S,3S,9R,11R)-7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione
InChI	InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27+,37+,38+/m1/s1
InChI Key	KXTNVBQRLRYVCO-LPSZMIQCSA-N
MDL Number	MFCD11932368
Molecular Formula	C38H50O6
Molecular Weight	602.8000
SMILES	O=C1[C@@]23C(=C(C(=O)C4=CC(O)=C(O)C=C4)C(=O)[C@]1(CC=C(C)C)C(C)(C)[C@H](CC=C(C)C)C2)OC(C)(C)[C@@H](CC=C(C)C)C3
Synonyms	isogarcinol, cambogin, Isogarcinol, 71117-97-0, CHEMBL458934, SCHEMBL14865599, KXTNVBQRLRYVCO-LPSZMIQCSA-N, BDBM50377962, ZINC44361207, (3S,4aS,6R,8R)-2,2,7,7-Tetramethyl-3,6,8-tris(3-methyl-2-butenyl)-10-(3,4-dihydroxybenzoyl)-3,4,6,7-tetrahydro-5H-4a,8-methano-2H-cycloocta[b]pyran-9,11(8H)-dione, Isoxanthochymol, CID11135781,

Complexity	1310
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Exact Mass	602.361g/mol
Formal Charge	0
Heavy Atom Count	44
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	602.812g/mol
Monoisotopic Mass	602.361g/mol
Rotatable Bond Count	8
Topological Polar Surface Area	101A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	8.9

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Conclusion: The above product meets the specifications of Angene.

Analyst:Chase

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Reviewed by:Jessie

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Angene International Limited