AG003NW7

5508-58-7 | (3E,4S)-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-4-hydroxyoxolan-2-one

AG003NW7

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CAS Number	5508-58-7
Catalog Number	AG003NW7(AGN-PC-0SIOB1)
Chemical Name	(3E,4S)-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-4-hydroxyoxolan-2-one
EC Number	226-852-5
IUPAC Name	(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
InChI	InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1
InChI Key	BOJKULTULYSRAS-OTESTREVSA-N
MDL Number	MFCD07778082
Molecular Formula	C20H30O5
Molecular Weight	350.4492
SMILES	O=C1OC[C@@H](O)/C1=C\\C[C@@H]2C(CC[C@]3([H])[C@](C)(CO)[C@H](O)CC[C@@]23C)=C
UNII	410105JHGR
Synonyms	17-hydro-9-dehydro-andrographolide, andrographolide, isoandrographolide, Andrographolide, 5508-58-7, Andrographis, UNII-410105JHGR, CHEBI:65408, 410105JHGR, (S,E)-4-Hydroxy-3-(2-((1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)ethylidene)dihydrofuran-2(3H)-one, Andropanolide, 3-(2-(Decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenenaphthyl)ethylidene)dihydro-4-hydroxyfuran-2(3H)-one, EINECS 226-852-5, NSC 383468, 3alpha,14,15,18-tetrahydroxy-5b,9bH,10a-labda-8(20),12-dien-16-oic acid gamma-Lactone, (1R-(1-alpha(E(S)),4abeta,5alpha,6alpha,8aalpha))-3-(2-(decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethylidene)dihydro-4-hydroxy-2(3H)-furanone, (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one, (3E,4S)-4-hydroxy-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl]ethylidene}dihydrofuran-2(3H)-one, NSC383468, NCGC00095597-01, AK-47364, Andrographolide, 98%, AC1NSWY5, DSSTox_CID_25980, DSSTox_RID_81270, DSSTox_GSID_45980, BIDD:ER0530, CHEMBL186141, GTPL9675, MEGxp0_000978, DTXSID3045980, SCHEMBL12056309, ACon1_002113, BOJKULTULYSRAS-OTESTREVSA-N, 2(3H)-Furanone, 3-(2-(decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethylidene)dihydro-4-hydroxy-, (1R-(1-alpha(E(S*)),4a-beta,5-alpha,6-alpha,8a-alpha))-, 869807-57-8, ACT03252, Andrographolide, analytical standard, HY-N0191, ZINC3881797, Tox21_111508, BDBM50084419, CA0137, MFCD07778082, AKOS015920075, CCG-208428, CS-3334, DB05767, MCULE-5521128905, NCGC00179817-01, 2(3H)-Furanone, 3-[2-[(1R,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethylidene]dihydro-4-hydroxy-, (3E,4S)-, AJ-46652, AS-13637, BR-47364, SC-46922, CAS-5508-58-7, AX8009106, ST2414690, C20214, J10022, S-1899, 508A587, Q-100624, BRD-K89282837-001-01-0, Andrographolide, United States Pharmacopeia (USP) Reference Standard, (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]ethylidene]-4-hydroxy-tetrahydrofuran-2-one, (3E,4S)-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethylidene}-4-hydroxyoxolan-2-one, (5beta,9R,10alpha,14S)-3alpha,14,15,18-Tetrahydroxylabdane-8(20),12-diene-16-oic acid gamma-lactone, (S,E)-4-Hydroxy-3-(2-((1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)ethylidene)dihydrofuran-2, 2(3H)-Furanone,3-[2-[(1R,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethylidene]dihydro-4-hydroxy-,(3E,4S)-, Andro, isoandrographolide, D04VIS, C20H30O5, 17-hydro-9-dehydro-andrographolide, ACN-035327, C20-H30-O5, CID5318517, A2459, C030419, Andrographolide, 98%, from Andrographis paniculata (Burm. f.) Nees - 1G 1g, 2(3H)-Furanone, 3-[2-[decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethylidene]dihydro-4-hydroxy-, 3-[2-[decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenenaphthyl]ethylidene]dihydro-4-hydroxyfuran-2(3H)-one, 3-alpha,14,15,18-tetrahydroxy-5beta,9beta H,10-alpha-labda-8(20),12-dien-16-oic acid gamma-lactone, 5.beta.,9.beta.H,10.alpha.-Labda-8(20),12-dien-16-oic acid, 3.alpha.,14,15,18-tetrahydroxy-, .gamma.-lactone,

Complexity	597
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	1
Exact Mass	350.209g/mol
Formal Charge	0
Heavy Atom Count	25
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	350.455g/mol
Monoisotopic Mass	350.209g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	87A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.2

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