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202748-83-2 | Candicidin D, 18-decarboxy-40-demethyl-3,7-dideoxo-N3'-[(dimethylamino)acetyl]-18-[[[2-(dimethylamino)ethyl]amino]carbonyl]-3,7-dihydroxy-N47-methyl-5-oxo-, cyclic 15,19-hemiacetal, compd. with L-ascorbic acid (1:2)
CAS No: 202748-83-2 Catalog No: AG0028E3 MDL No:
Product Description
Catalog Number:
AG0028E3
Chemical Name:
Candicidin D, 18-decarboxy-40-demethyl-3,7-dideoxo-N3'-[(dimethylamino)acetyl]-18-[[[2-(dimethylamino)ethyl]amino]carbonyl]-3,7-dihydroxy-N47-methyl-5-oxo-, cyclic 15,19-hemiacetal, compd. with L-ascorbic acid (1:2)
CAS Number:
202748-83-2
Molecular Formula:
C73H111N5O25
Molecular Weight:
1458.6809
IUPAC Name:
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide
InChI:
InChI=1S/C67H103N5O19.2C6H8O6/c1-42-21-19-17-15-13-11-9-10-12-14-16-18-20-22-54(89-66-63(85)61(62(84)44(3)88-66)70-58(82)41-72(7)8)38-57-60(65(86)69-29-30-71(5)6)56(81)40-67(87,91-57)39-53(79)35-51(77)33-49(75)31-48(74)32-50(76)34-52(78)37-59(83)90-64(42)43(2)23-28-47(73)36-55(80)45-24-26-46(68-4)27-25-45;2*7-1-2(8)5-3(9)4(10)6(11)12-5/h9-22,24-27,42-44,47-49,51-54,56-57,60-64,66,68,73-75,77-79,81,84-85,87H,23,28-41H2,1-8H3,(H,69,86)(H,70,82);2*2,5,7-10H,1H2/b10-9+,13-11+,14-12+,17-15+,18-16+,21-19+,22-20+;;/t42-,43-,44+,47?,48+,49-,51-,52+,53-,54-,56-,57-,60+,61-,62+,63-,64-,66-,67+;2*2-,5+/m000/s1
InChI Key:
VUJFLULIGNDMNL-VJVWVGQESA-N
SMILES:
OC[C@@H]([C@H]1OC(=C(C1=O)O)O)O.CNc1ccc(cc1)C(=O)CC(CC[C@@H]([C@H]1OC(=O)C[C@H](O)CC(=O)CC(O)CC(O)CC(O)CC(O)C[C@]2(O)C[C@H](O)[C@@H]([C@@H](O2)C[C@H](/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H]1C)O[C@H]1OC(C)[C@H]([C@@H]([C@@H]1O)NC(=O)CN(C)C)O)C(=O)NCCN(C)C)C)O
UNII:
7T591796IJ
Properties
Complexity:
2660
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
22
Defined Bond Stereocenter Count:
7
Exact Mass:
1633.789g/mol
Formal Charge:
0
Heavy Atom Count:
115
Hydrogen Bond Acceptor Count:
34
Hydrogen Bond Donor Count:
21
Isotope Atom Count:
0
Molecular Weight:
1634.825g/mol
Monoisotopic Mass:
1633.789g/mol
Rotatable Bond Count:
21
Topological Polar Surface Area:
582A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
Literature
| Title | Journal |
|---|---|
| Efficacy of SPK-843, a novel polyene antifungal, in comparison with amphotericin B, liposomal amphotericin B, and micafungin against murine pulmonary aspergillosis. | Antimicrobial agents and chemotherapy 20080501 |
| SPK-843 (Aparts/Kaken). | Current opinion in investigational drugs (London, England : 2000) 20050801 |
| The use of lipid emulsions for the i.v. administration of a new water soluble polyene antibiotic, SPK-843. | The Journal of antimicrobial chemotherapy 20020201 |
| Comparative pharmacokinetics of three preparations of the new antifungal SPK-843. | Chemotherapy 20011201 |
| Pharmacokinetics in rats of n-dimethylaminoacetyl-partricin a 2-dimethylaminoethylamide diascorbate (spk-843). | Chemotherapy 20010101 |
| Anticandidal activity of SPA-S-843, a new polyenic drug. | The Journal of antimicrobial chemotherapy 20000201 |
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