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1400-61-9 molecular structure
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20-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-4,6,8,11,12,16,18,36-octahydroxy-35,37,38-trimethyl-2,14-dioxo-1-oxacyclooctatriaconta-21,23,25,27,31,33-hexaene-17-carboxylic acid

ChemBase ID: 105805
Molecular Formular: C47H75NO17
Molecular Mass: 926.0949
Monoisotopic Mass: 925.50349995
SMILES and InChIs

SMILES:
CC1OC(=O)CC(O)CC(O)CC(O)CCC(O)C(O)CC(=O)CC(O)C(C(O)CC(OC2OC(C)C(O)C(N)C2O)/C=C\C=C\C=C\C=C\CC/C=C/C=C/C(C)C(O)C1C)C(=O)O
Canonical SMILES:
OC1CCC(O)C(O)CC(=O)CC(O)C(C(=O)O)C(O)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)OC1OC(C)C(C(C1O)N)O
InChI:
InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-35(65-47-45(60)42(48)44(59)30(4)64-47)26-39(56)41(46(61)62)38(55)24-34(52)23-37(54)36(53)20-19-31(49)21-32(50)22-33(51)25-40(57)63-29(3)28(2)43(27)58/h5-6,8,10-18,27-33,35-39,41-45,47,49-51,53-56,58-60H,7,9,19-26,48H2,1-4H3,(H,61,62)
InChIKey:
ZDFDJJJGIRGMBE-UHFFFAOYSA-N

Cite this record

CBID:105805 http://www.chembase.cn/molecule-105805.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
20-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-4,6,8,11,12,16,18,36-octahydroxy-35,37,38-trimethyl-2,14-dioxo-1-oxacyclooctatriaconta-21,23,25,27,31,33-hexaene-17-carboxylic acid
IUPAC Traditional name
20-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-4,6,8,11,12,16,18,36-octahydroxy-35,37,38-trimethyl-2,14-dioxo-1-oxacyclooctatriaconta-21,23,25,27,31,33-hexaene-17-carboxylic acid
Synonyms
NYSTATIN
CAS Number
1400-61-9
EC Number
215-749-0
PubChem SID
162087639
PubChem CID
71299651

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02194534 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299651 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6208467  H Acceptors 17 
H Donor 12  LogD (pH = 5.5) -2.669163 
LogD (pH = 7.4) -2.6722584  Log P -2.6661546 
Molar Refractivity 245.175 cm3 Polarizability 95.01487 Å3
Polar Surface Area 327.45 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>160°C expand Show data source
Storage Condition
2-8°C, Protect from light expand Show data source
RTECS
RF5950000 expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02194534 external link
Cell Culture Reagent
Not less than 4,800 units/mg.
Slightly soluble in H2 O, slightly soluble in alcohol. Light tan powder.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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