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1264-72-8 molecular structure
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N-[(1S)-3-amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-5-methylheptanamide

ChemBase ID: 130485
Molecular Formular: C52H98N16O13
Molecular Mass: 1155.43392
Monoisotopic Mass: 1154.74992728
SMILES and InChIs

SMILES:
O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCC1)[C@H](O)C)CCN)CCN)CC(C)C)CC(C)C)CCN)CCN)[C@H](O)C)CCN)CCCC(C)CC
Canonical SMILES:
NCC[C@@H](C(=O)N[C@@H]1CCNC(=O)[C@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)CCN)CC(C)C)CC(C)C)CCN)[C@H](O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)CCCC(CC)C)CCN
InChI:
InChI=1S/C52H98N16O13/c1-9-29(6)11-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-27(2)3)66-50(79)39(26-28(4)5)65-45(74)34(15-21-55)60-46(37)75/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76)/t29?,30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+/m1/s1
InChIKey:
YKQOSKADJPQZHB-QNPLFGSASA-N

Cite this record

CBID:130485 http://www.chembase.cn/molecule-130485.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(1S)-3-amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-5-methylheptanamide
IUPAC Traditional name
colistin
Brand Name
Coly-mycinm
Synonyms
Colistin
Polymyxin E. Sulfate
Belcomycine
Colomycin
Colistin Sulfate
CAS Number
1264-72-8
PubChem SID
162224764
PubChem CID
5311054
ATC CODE
J01XB01
QJ51XB01
A07AA10
CHEMBL
501505
Chemspider ID
4470591
DrugBank ID
DB00803
KEGG ID
D02138
Unique Ingredient Identifier
WP15DXU577
Wikipedia Title
Colistin

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
TRC
C641500 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.595611  H Acceptors 18 
H Donor 18  LogD (pH = 5.5) -23.059572 
LogD (pH = 7.4) -18.565655  Log P -8.095956 
Molar Refractivity 297.6691 cm3 Polarizability 118.19399 Å3
Polar Surface Area 490.66 Å2 Rotatable Bonds 28 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
>230°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Admin Routes
topical, oral, intravenous expand Show data source
Bioavailability
0% expand Show data source
Half Life
5 hours expand Show data source
Legal Status
PoM (UK), not available in US expand Show data source
Pregnancy Category
C expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia TRC TRC
Toronto Research Chemicals - C641500 external link
Cyclic polypeptide antibiotic produced by Bacillus polymyxa. Complex mixture of at least 30 components, primarily colistins A and B.[α]D= -65° (c= 1, Water) LOD: 3%

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Suzuki, T., et al.: J. Biochem., 54, 25 (1963)
  • • Barnett, M., et al.: Br. J. Pharmacol. Chemother., 23, 552 (1963)
  • • Littlewood, J, M., et al.: Respir. Med., 94, 632 (1963)
  • • Li, J., et al.: Int. J. Antimicrob. Ag., 25, 11 (1963)
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PATENTS

PATENTS

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INTERNET

INTERNET

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