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137042-33-2 | Candicidin D, 18-decarboxy-40-demethyl-3,7-dideoxo-3,7-dihydroxy-N47-methyl-5-oxo-18-[[[2-(2-pyridinyl)ethyl]amino]carbonyl]-, cyclic 15,19-hemiacetal, (1'ξ)- (9CI)
CAS No: 137042-33-2 Catalog No: AG0012QX MDL No:
Product Description
Catalog Number:
AG0012QX
Chemical Name:
Candicidin D, 18-decarboxy-40-demethyl-3,7-dideoxo-3,7-dihydroxy-N47-methyl-5-oxo-18-[[[2-(2-pyridinyl)ethyl]amino]carbonyl]-, cyclic 15,19-hemiacetal, (1'ξ)- (9CI)
CAS Number:
137042-33-2
Molecular Formula:
C66H94N4O18
Molecular Weight:
1231.4686
IUPAC Name:
33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,7,9,13,37-heptahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-11,15-dioxo-N-(2-pyridin-2-ylethyl)-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide
InChI:
InChI=1S/C66H94N4O18/c1-41-19-15-13-11-9-7-5-6-8-10-12-14-16-21-54(86-65-62(82)60(67)61(81)43(3)85-65)38-57-59(64(83)70-30-28-46-20-17-18-29-69-46)56(79)40-66(84,88-57)39-53(77)35-51(75)33-49(73)31-48(72)32-50(74)34-52(76)37-58(80)87-63(41)42(2)22-27-47(71)36-55(78)44-23-25-45(68-4)26-24-44/h5-21,23-26,29,41-43,47-49,51-54,56-57,59-63,65,68,71-73,75-77,79,81-82,84H,22,27-28,30-40,67H2,1-4H3,(H,70,83)
InChI Key:
XLBKUGPZIGESSH-UHFFFAOYSA-N
SMILES:
CNc1ccc(cc1)C(=O)CC(CCC(C1OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(O2)CC(/C=C/C=C/C=C/C=C\C=C/C=C/C=C/C1C)OC1OC(C)C(C(C1O)N)O)C(=O)NCCc1ccccn1)C)O
Properties
Complexity:
2330
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1230.656g/mol
Formal Charge:
0
Heavy Atom Count:
88
Hydrogen Bond Acceptor Count:
21
Hydrogen Bond Donor Count:
13
Isotope Atom Count:
0
Molecular Weight:
1231.488g/mol
Monoisotopic Mass:
1230.656g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
371A^2
Undefined Atom Stereocenter Count:
19
Undefined Bond Stereocenter Count:
7
XLogP3:
3.9
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