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1400-61-9 molecular structure
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(1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-{[(2R,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

ChemBase ID: 130473
Molecular Formular: C47H75NO17
Molecular Mass: 926.0949
Monoisotopic Mass: 925.50349995
SMILES and InChIs

SMILES:
C[C@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](C[C@H]([C@@H](CC[C@H](C[C@H](C[C@H](CC(=O)O[C@H](C)[C@H](C)[C@@H]1O)O)O)O)O)O)(O)O2)O)C(=O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](C)O1)O)N)O
Canonical SMILES:
O[C@@H]1CC[C@@H](O)[C@H](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/CC/C=C/C=C/[C@@H]([C@H]([C@H]([C@H](OC(=O)C[C@@H](C[C@@H](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
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
InChIKey:
VQOXZBDYSJBXMA-ASOQXYPKSA-N

Cite this record

CBID:130473 http://www.chembase.cn/molecule-130473.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-{[(2R,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
IUPAC Traditional name
nystatin A1
Brand Name
Mycostatin, Nilstat
Synonyms
Nystatin
CAS Number
1400-61-9
PubChem SID
162224752
PubChem CID
11286230
14960
CHEBI ID
473992
ATC CODE
D01AA01
G01AA01
A07AA02
CHEMBL
229383
Chemspider ID
23078586
DrugBank ID
DB00646
KEGG ID
D00202
Unique Ingredient Identifier
BDF1O1C72E
Wikipedia Title
Nystatin
Medline Plus
a682758

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.611593  H Acceptors 17 
H Donor 12  LogD (pH = 5.5) -1.9412671 
LogD (pH = 7.4) -1.9444739  Log P -1.9383262 
Molar Refractivity 243.5539 cm3 Polarizability 94.91027 Å3
Polar Surface Area 319.61 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Admin Routes
topical & oral (but not absorbed) expand Show data source
Bioavailability
0% on oral ingestion expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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