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1403-17-4 molecular structure
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33-{[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,3,5,7,37-pentahydroxy-18-methyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

ChemBase ID: 130501
Molecular Formular: C59H84N2O18
Molecular Mass: 1109.30086
Monoisotopic Mass: 1108.57191386
SMILES and InChIs

SMILES:
Nc1ccc(cc1)C(=O)CC(O)C(C)CC(C)C1OC(=O)CC(=O)CCCC(=O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(=O)O)C(CC(OC3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C1C)O2
Canonical SMILES:
OC1CC(O)CC(=O)CCCC(=O)CC(=O)OC(C(CC(C(CC(=O)c2ccc(cc2)N)O)C)C)C(C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(CC2OC(CC(C1)O)(O)CC(O)C2C(=O)O)OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)N)O
InChI:
InChI=1S/C59H84N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-46(77-58-55(72)53(61)54(71)38(4)76-58)31-50-52(57(73)74)49(69)34-59(75,79-50)33-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)30-51(70)78-56(35)37(3)26-36(2)47(67)32-48(68)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,43-47,49-50,52-56,58,64-67,69,71-72,75H,17,19-20,26-34,60-61H2,1-4H3,(H,73,74)/t35?,36?,37?,38-,43?,44?,45?,46?,47?,49?,50?,52?,53+,54-,55+,56?,58?,59?/m1/s1
InChIKey:
YKSVGLFNJPQDJE-ONLHTITHSA-N

Cite this record

CBID:130501 http://www.chembase.cn/molecule-130501.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
33-{[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,3,5,7,37-pentahydroxy-18-methyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
IUPAC Traditional name
candicidin
Synonyms
Candicidin
CAS Number
1403-17-4
PubChem SID
162224780
PubChem CID
11953885
441142
ATC CODE
G01AA04
CHEMBL
1200647
Chemspider ID
10128184
DrugBank ID
DB01152
Unique Ingredient Identifier
48N2IYJ202
Wikipedia Title
Candicidin

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.677097  H Acceptors 19 
H Donor 11  LogD (pH = 5.5) 0.92945445 
LogD (pH = 7.4) 0.92637014  Log P 0.93304056 
Molar Refractivity 300.5014 cm3 Polarizability 115.361824 Å3
Polar Surface Area 356.38 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

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