HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.8.0
  1. Home
  2. /Compound

[2-[17-(1-Hydroxyethyl)-22-[[2-[[3-hydroxy-2-[[2-(6-methyloctanoylamino)-4-(sulfomethylamino)butanoyl]amino]butanoyl]amino]-4-(sulfomethylamino)butanoyl]amino]-5,8-bis(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[2-(sulfomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonic acid

HCID 216259
New noteNew reactionRequest quotes
Print preview
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
748069-57-0
Standard SMILES
CCC(C)CCCCC(=O)NC(CCNCS(=O)(=O)O)C(=O)NC(C(=O)NC(CCNCS(=O)(=O)O)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS(=O)(=O)O)NC1=O)C(C)O
InChIKey
BSSIRFLGSWHWDE-UHFFFAOYSA-N
Molecular formula
C58H110N16O28S5
Average molar mass
1,639.9 g/mol
Monoisotopic mass
1,638.6279028

Names & identifiers

Preferred name
[2-[17-(1-Hydroxyethyl)-22-[[2-[[3-hydroxy-2-[[2-(6-methyloctanoylamino)-4-(sulfomethylamino)butanoyl]amino]butanoyl]amino]-4-(sulfomethylamino)butanoyl]amino]-5,8-bis(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[2-(sulfomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonic acid
IUPAC
[2-[17-(1-hydroxyethyl)-22-[[2-[[3-hydroxy-2-[[2-(6-methyloctanoylamino)-4-(sulfomethylamino)butanoyl]amino]butanoyl]amino]-4-(sulfomethylamino)butanoyl]amino]-5,8-bis(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[2-(sulfomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonic acid

Names & synonyms

[2-[17-(1-hydroxyethyl)-22-[[2-[[3-hydroxy-2-[[2-(6-methyloctanoylamino)-4-(sulfomethylamino)butanoyl]amino]butanoyl]amino]-4-(sulfomethylamino)butanoyl]amino]-5,8-bis(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[2-(sulfomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonic acid748069-57-0Colistin sodium methanesulfonate from bacillus colistinusDTXSID50225781{[17-(1-Hydroxyethyl)-22-{2-(3-hydroxy-2-{2-(6-methyloctanamido)-4-[(sulfomethyl)amino]butanamido}butanamido)-4-[(sulfomethyl)amino]butanamido}-5,8-bis(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosane-2,11,14-triyl]tris(ethane-2,1-diylazanediyl)}trimethanesulfonic acid

Database identifiers

CAS
748069-57-0、8068-28-8
PubChem CID
216259
DTXSID
DTXSID50225781

Properties

Computed structural properties

XLogP
-16.7
Topological polar surface area
734 Ų
Hydrogen bond donors
23
Hydrogen bond acceptors
33
Rotatable bonds
44
Heavy atoms
107
Formal charge
0
Complexity
3,500

Experimental & physicochemical properties

Solubility4.17e+00 g/L
Physical DescriptionSolid

Related reactions

0 records
New reaction record

No reaction records under the current filter.

Compound notes

Loading…

On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes
More actions
New noteNew reactionRequest quotes