AG0039XQ

202350-68-3 | (8S,10S)-7,8,9,10-Tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-10-[[(1S,3R,4aS,9S,9aR,10aS)-octahydro-9-methoxy-1-methyl-1H-pyrano[4',3':4,5]oxazolo[2,3-c][1,4]oxazin-3-yl]oxy]-5,12-naphthacenedione

AG0039XQ

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CAS Number	202350-68-3
Catalog Number	AG0039XQ(AGN-PC-0QSTK2)
Chemical Name	(8S,10S)-7,8,9,10-Tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-10-[[(1S,3R,4aS,9S,9aR,10aS)-octahydro-9-methoxy-1-methyl-1H-pyrano[4',3':4,5]oxazolo[2,3-c][1,4]oxazin-3-yl]oxy]-5,12-naphthacenedione
IUPAC Name	(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione
InChI	InChI=1S/C32H35NO13/c1-13-29-16(33-7-8-43-31(42-3)30(33)46-29)9-20(44-13)45-18-11-32(40,19(35)12-34)10-15-22(18)28(39)24-23(26(15)37)25(36)14-5-4-6-17(41-2)21(14)27(24)38/h4-6,13,16,18,20,29-31,34,37,39-40H,7-12H2,1-3H3/t13-,16-,18-,20-,29+,30+,31-,32-/m0/s1
InChI Key	SLURUCSFDHKXFR-WWMWMSKMSA-N
MDL Number	MFCD12756329
Molecular Formula	C32H35NO13
Molecular Weight	641.6192
SMILES	O=C(C4=C2C(O)=C3[C@@H](O[C@H]7C[C@@]6([H])[C@]([C@H](C)O7)([H])O[C@]5([H])[C@@H](OC)OCCN56)C[C@@]([C@](CO)=O)(O)CC3=C4O)C1=CC=CC(OC)=C1C2=O
Synonyms	3'-deamino-3'',4'-anhydro-(2''(S)-methoxy-3''(R)-oxy-4''-morpholinyl)doxorubicin, 3'-deamino-3'',4'-anhydro-(2''-methoxy-3''-oxy-4''-morpholinyl)doxorubicin, PNU 159682, PNU-159682, PNU-159682, 202350-68-3, PNU159682, SCHEMBL3801318, SLURUCSFDHKXFR-WWMWMSKMSA-N, ZINC67915304, CS-3298, HY-16700, (8S,10S)-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-10-{[(1S,3R,4aS,9S,9aR,10aS)-9-methoxy-1-methyloctahydro-1H-pyrano[4',3':4,5] [1,3] oxazolo[2,3-c][1,4]oxazin-3-yl]oxy}-7,8,9,10-tetrahydrotetracene-5,12-dione, (8S,10S)-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-10-{[(1S,3R,4aS,9S,9aR,10aS)-9-methoxy-1-methyloctahydro-1H-pyrano[4',3':4,5][1,3]oxazolo[2,3-c][1,4]oxazin-3-yl]oxy}-7,8,9,10-tetrahydrotetracene-5,12-dione, (8S,10S)-7,8,9,10-Tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-10-[[(1S,3R,4aS,9S,9aR,10aS)-octahydro-9-methoxy-1-methyl-1H-pyrano[4',3':4,5]oxazolo[2,3-c][1,4]oxazin-3-yl]oxy]-5,12-naphthacenedione, CID9874188, CID 9874188,

Complexity	1200
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	0
Exact Mass	641.211g/mol
Formal Charge	0
Heavy Atom Count	46
Hydrogen Bond Acceptor Count	14
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	641.626g/mol
Monoisotopic Mass	641.211g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	191A^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-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number