Input interpretation
colistimethate
Chemical names and formulas
![formula | C_58H_105N_16Na_5O_28S_5 name | colistimethate IUPAC name | pentasodium [[4-[[3-hydroxy-1-[[1-[[3-(1-hydroxyethyl)-12, 15-bis(2-methylpropyl)-2, 5, 8, 11, 14, 17, 20-heptaoxo-6, 9, 18-tris[2-(sulfonatomethylamino)ethyl]-1, 4, 7, 10, 13, 16, 19-heptazacyclotricos-21-yl]amino]-1-oxo-4-(sulfonatomethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(6-methyloctanoylamino)-4-oxobutyl]amino]methanesulfonate mass fractions | C (carbon) 39.8% | H (hydrogen) 6.05% | N (nitrogen) 12.8% | Na (sodium) 6.57% | O (oxygen) 25.6% | S (sulfur) 9.16%](../image_source/181163df6113858866255f52463cdc78.png)
formula | C_58H_105N_16Na_5O_28S_5 name | colistimethate IUPAC name | pentasodium [[4-[[3-hydroxy-1-[[1-[[3-(1-hydroxyethyl)-12, 15-bis(2-methylpropyl)-2, 5, 8, 11, 14, 17, 20-heptaoxo-6, 9, 18-tris[2-(sulfonatomethylamino)ethyl]-1, 4, 7, 10, 13, 16, 19-heptazacyclotricos-21-yl]amino]-1-oxo-4-(sulfonatomethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(6-methyloctanoylamino)-4-oxobutyl]amino]methanesulfonate mass fractions | C (carbon) 39.8% | H (hydrogen) 6.05% | N (nitrogen) 12.8% | Na (sodium) 6.57% | O (oxygen) 25.6% | S (sulfur) 9.16%
Structure diagram
Structure diagram
vertex count | 112 edge count | 125 Schultz index | 297802 Wiener index | 76304 Hosoya index | (data not available) Balaban index | 4.283
Basic properties
molar mass | 1749.8 g/mol phase | solid (at STP)
Units
Hydrophobicity and permeability properties
predicted LogP hydrophobicity | -1.01 predicted LogS | -2.63
Basic drug properties
approval status | approved | small molecule drug categories | antibacterial agent dosage forms | intramuscular: powder, for solution | intravenous: powder, for solution
brand names | coly-mycin | coly-mycin M
Chemical identifiers
![CAS number | 8068-28-8 PubChem CID number | 216258 PubChem SID number | 789446 SMILES identifier | [Na+].[Na+].[Na+].[Na+].[Na+].CCC(C)CCCCC(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC(C(C)O)C(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC1CCNC(=O)C(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 InChI identifier | InChI=1/C58H110N16O28S5.5Na/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88, 89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97, 98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-32-107(100, 101)102)67-49(78)39(15-21-60-29-104(91, 92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94, 95)96;;;;;/h33-45, 47-48, 59-63, 75-76H, 9-32H2, 1-8H3, (H, 64, 86)(H, 65, 77)(H, 66, 80)(H, 67, 78)(H, 68, 79)(H, 69, 84)(H, 70, 87)(H, 71, 81)(H, 72, 85)(H, 73, 83)(H, 74, 82)(H, 88, 89, 90)(H, 91, 92, 93)(H, 94, 95, 96)(H, 97, 98, 99)(H, 100, 101, 102);;;;;/q;5*+1/p-5/fC58H105N16O28S5.5Na/h64-74H;;;;;/q-5;5m InChI key | IQWHCHZFYPIVRV-JGRPBGHACC](../image_source/5850e5e85eff15f75417ac00f2ff0a96.png)
CAS number | 8068-28-8 PubChem CID number | 216258 PubChem SID number | 789446 SMILES identifier | [Na+].[Na+].[Na+].[Na+].[Na+].CCC(C)CCCCC(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC(C(C)O)C(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC1CCNC(=O)C(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 InChI identifier | InChI=1/C58H110N16O28S5.5Na/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88, 89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97, 98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-32-107(100, 101)102)67-49(78)39(15-21-60-29-104(91, 92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94, 95)96;;;;;/h33-45, 47-48, 59-63, 75-76H, 9-32H2, 1-8H3, (H, 64, 86)(H, 65, 77)(H, 66, 80)(H, 67, 78)(H, 68, 79)(H, 69, 84)(H, 70, 87)(H, 71, 81)(H, 72, 85)(H, 73, 83)(H, 74, 82)(H, 88, 89, 90)(H, 91, 92, 93)(H, 94, 95, 96)(H, 97, 98, 99)(H, 100, 101, 102);;;;;/q;5*+1/p-5/fC58H105N16O28S5.5Na/h64-74H;;;;;/q-5;5m InChI key | IQWHCHZFYPIVRV-JGRPBGHACC