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72283-97-7 | (2Z,4S,4aS,5aS,6R,12aS)-2-(amino-hydroxy-methylidene)-4-dimethylamino-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione; 4-amino-2-hydroxy-benzoic acid
CAS No: 72283-97-7 Catalog No: AG005IEC MDL No:
Product Description
Catalog Number:
AG005IEC
Chemical Name:
(2Z,4S,4aS,5aS,6R,12aS)-2-(amino-hydroxy-methylidene)-4-dimethylamino-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione; 4-amino-2-hydroxy-benzoic acid
CAS Number:
72283-97-7
Molecular Formula:
C29H31N3O11
Molecular Weight:
597.5699
IUPAC Name:
(4S,4aS,5aS,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;4-amino-2-hydroxybenzoic acid
InChI:
InChI=1S/C22H24N2O8.C7H7NO3/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;8-4-1-2-5(7(10)11)6(9)3-4/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);1-3,9H,8H2,(H,10,11)/t9-,10-,15-,21-,22-;/m0./s1
InChI Key:
WVTDZOPAGHNYTM-IZGCTLQUSA-N
SMILES:
CN([C@@H]1C(=O)/C(=C(/O)\N)/C(=O)[C@@]2([C@H]1C[C@H]1C(=C(O)c3c([C@]1(C)O)cccc3O)C2=O)O)C.Nc1ccc(c(c1)O)C(=O)O
Properties
Complexity:
1130
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
597.196g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
9
Isotope Atom Count:
0
Molecular Weight:
597.577g/mol
Monoisotopic Mass:
597.196g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
265A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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