Product name:Bluensomycin
Product description:It belongs to the antibiotic family often used as phamaceutical raw materials and pharmaceutical intermediates for the synthesis of other drugs
CAS No.:11011-72-6
Synonyms:
Bluensomycin
Bluensomycin sulfate
NSC111930
Properties Computed from Structure:
Molecular Weight 719.6685 [g/mol]
Molecular Formula C21H45N5O20S
H-Bond Donor 18
H-Bond Acceptor 24
Rotatable Bond Count 7
Tautomer Count 2
Exact Mass 719.23786
MonoIsotopic Mass 719.23786
Topological Polar Surface Area 465
Heavy Atom Count 47
Formal Charge 0
Complexity 800
Isotope Atom Count 0
Defined Atom StereoCenter Count 0
Undefined Atom StereoCenter Count 13
Defined Bond StereoCenter Count 0
Undefined Bond StereoCenter Count 0
Covalently-Bonded Unit Count 4
Descriptors Computed from Structure:
IUPAC Name: carbamic acid;
6-[3-[4,
5-dihydroxy-6-(hydroxymethyl)-3-methylaminooxan-2-yl]oxy-4-hydroxy-4-
(hydroxymethyl)-5-methyloxolan-2-yl]oxycyclohexane-1,2,3,4,5-pentol;
guanidine; sulfuric acid
Canonical SMILES: CC1C(C(C(O1)OC2C(C(C(C(C2O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)NC)(CO)O.C(=N)
(N)N.C(=O)(N)O.OS(=O)(=O)O
InChI: InChI=1/C19H35NO14.CH5N3.CH3NO2.H2O4S/c1-5-19(30,
4-22)16(34-17-7(20-2)9(24)8(23)6(3-21)32-17)18(31-5)33-15-13(28)11(26)10
(25)12(27)14(15)29;2*2-1(3)4;1-5(2,3)4/h5-18,20-30H,3-4H2,1-2H3;(H5,2,3,
4);2H2,(H,3,4);(H2,1,2,3,4)/f/h;2H,3-4H2;3H;1-2H