AG0036V5

6559-91-7 | (10R,11R,15R,16S)-16-hydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one

AG0036V5

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CAS Number	6559-91-7
Catalog Number	AG0036V5(AGN-PC-0THBR9)
Chemical Name	(10R,11R,15R,16S)-16-hydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one
IUPAC Name	(5S,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
InChI	InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1
InChI Key	YVCVYCSAAZQOJI-JHQYFNNDSA-N
MDL Number	MFCD00189421
Molecular Formula	C21H20O8
Molecular Weight	400.3787
SMILES	O=C1[C@@]2([C@@H](C=3C([C@@H](O)[C@]2(CO1)[H])=CC4=C(C3)OCO4)C5=CC(OC)=C(O)C(OC)=C5)[H]
UNII	X0S6I23X6L
Synonyms	4'-demethyl epipodophyllotoxin, 4'-demethylepipodophyllotoxin, 4'-Demethylepipodophyllotoxin, 6559-91-7, 4'-DMEP, 4-Demethylepipodophyllotoxin, UNII-X0S6I23X6L, (-)-4'-Demethylepipodophyllotoxin, BRN 1358259, X0S6I23X6L, CHEBI:74422, C21H20O8, (5R,5aR,8aR,9S)-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one, (5s,5ar,8ar,9r)-9-(3,5-Dimethoxy-4-Oxidanyl-Phenyl)-5-Oxidanyl-5a,6,8a,9-Tetrahydro-5h-[2]benzofuro[6,5-F][1,3]benzodioxol-8-One, Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5ah)-one, 5,8,8a,9-tetrahydro-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R-(5-alpha,5a-beta,8a-alpha,9-beta))-, Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R,5aR,8aR,9S)-, 4'-O-demethylepipodophyllotoxin, 4'-Demethyl-epipodophyllotoxin, etoposide aglycone, NCGC00161927-01, (5R,5aR,8aR,9S)-5,8,8a,9-Tetrahydro-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, AC1L3V9U, DSSTox_CID_28668, DSSTox_RID_82938, DSSTox_GSID_48742, CHEMBL31929, 4'-demethyl epipodophyllotoxin, epi-4'-demethylpodophyllotoxin, SCHEMBL9885196, DTXSID7048742, 4'-demethyl-9-epipodophyllotoxin, Epipodophyllotoxin, 4'-demethyl-, YVCVYCSAAZQOJI-JHQYFNNDSA-N, 4'-O-demethyl-4-epipodophyllotoxin, EX-A1205, ZINC5670074, ZX-AT011557, (-)-4'-demethyl-epipodophyllotoxin, Tox21_113196, AKOS015896348, AC-7468, ACN-029912, AN-6408, API0008256, CCG-208563, CS-1426, 4'-Demethyl epi-Podophyllotoxin (DMEP), AS-18736, HY-17435, LS-70855, SC-87273, CAS-6559-91-7, AB0028992, AB3000013, FT-0082692, FT-0618332, X1118, C-1183, C21185, 4-Demethylepipodophyllotoxin(NSC-122819,VM-26), C-28519, SR-05000002194, I06-2044, Q-100747, SR-05000002194-2, (10R,11R,15R,16S)-16-hydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one, (10R,11R,15R,16S)-16-hydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),8-trien-12-one, (5R,5aR,8aR,9S)-5,8,8a,9-tetrahydro-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, (5S,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one, (5S,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one, (5S,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one, 4'-DMEP|||(5S,5aR,8aR,9R)-5-Hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one, 89O, Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R-(5alpha,5abeta,8aalpha,9beta))-, Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one,5,8,8a,9-tetrahydro-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-,(5R,5aR,8aR,9S)-, DMEP, DEPD, D03YCW, 4/'-Demethylepipodophyllotoxin, CID122797, C21-H20-O8, 4'-Demethylepipodophyllotoxin, 98% - 1G 1g, 5-19-10-00665 (Beilstein Handbook Reference), Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-, [5R-(5.alpha.,5a.beta.,8a.alpha.,9.beta.)]-,

Complexity	614
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Exact Mass	400.116g/mol
Formal Charge	0
Heavy Atom Count	29
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	400.383g/mol
Monoisotopic Mass	400.116g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	104A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.7

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

Lot Number