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86271-83-2 | (2Z,4S,4aR,5S,5aR,6R,12aS)-2-(amino-hydroxy-methylidene)-5,10,11,12a-tetrahydroxy-6-methyl-4-methylamino-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione
CAS No: 86271-83-2 Catalog No: AG004S1I MDL No:
Product Description
Catalog Number:
AG004S1I
Chemical Name:
(2Z,4S,4aR,5S,5aR,6R,12aS)-2-(amino-hydroxy-methylidene)-5,10,11,12a-tetrahydroxy-6-methyl-4-methylamino-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione
CAS Number:
86271-83-2
Molecular Formula:
C21H22N2O8
Molecular Weight:
430.4080
IUPAC Name:
(4S,4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
InChI:
InChI=1S/C21H22N2O8/c1-6-7-4-3-5-8(24)10(7)15(25)11-9(6)16(26)13-14(23-2)17(27)12(20(22)30)19(29)21(13,31)18(11)28/h3-6,9,13-14,16,23-26,29,31H,1-2H3,(H2,22,30)/t6-,9+,13+,14-,16-,21-/m0/s1
InChI Key:
RNNLTLVVHHDBRY-BTGWETQASA-N
SMILES:
CN[C@@H]1C(=O)/C(=C(/O)\N)/C(=O)[C@@]2([C@H]1[C@@H](O)[C@@H]1[C@@H](C)c3cccc(c3C(=C1C2=O)O)O)O
Properties
Complexity:
926
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
430.138g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
430.413g/mol
Monoisotopic Mass:
430.138g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
190A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.1
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