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1400-61-9

1400-61-9 | Nystatin

CAS No: 1400-61-9 Catalog No: AG001BY5 MDL No:MFCD27989284

Product Description

Catalog Number:
AG001BY5
Chemical Name:
Nystatin
CAS Number:
1400-61-9
Molecular Formula:
C47H75NO17
Molecular Weight:
926.0949
MDL Number:
MFCD27989284
IUPAC Name:
(1S,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E)-33-[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid
InChI:
InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31?,32?,33?,34?,35?,36?,37?,38?,40?,41-,42+,43+,44-,46+,47+/m0/s1
InChI Key:
VQOXZBDYSJBXMA-RKEBNKJGSA-N
SMILES:
OC1CCC(O)C(O)CC2(O)CC(O)C(C(O2)CC(/C=C\C=C\C=C\C=C\CC/C=C/C=C/C(C(C(C(OC(=O)CC(CC(C1)O)O)C)C)O)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)N)O)C(=O)O
EC Number:
215-749-0

Properties

Complexity:
1620  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
10  
Defined Bond Stereocenter Count:
6  
Exact Mass:
925.503g/mol
Formal Charge:
0
Heavy Atom Count:
65  
Hydrogen Bond Acceptor Count:
18  
Hydrogen Bond Donor Count:
12  
Isotope Atom Count:
0
Molecular Weight:
926.107g/mol
Monoisotopic Mass:
925.503g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
320A^2
Undefined Atom Stereocenter Count:
9  
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2  

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