Cas no 51868-14-5 (Polymyxin E1,1-de[N2-(6-methyl-1-oxooctyl)-L-2,4-diaminobutanoicacid]-2-[N-(1-oxoisoheptyl)-L-threonine]-, hydrochloride (9CI))
![Polymyxin E1,1-de[N2-(6-methyl-1-oxooctyl)-L-2,4-diaminobutanoicacid]-2-[N-(1-oxoisoheptyl)-L-threonine]-, hydrochloride (9CI) structure](https://ossimg.kuujia.com/scimg/52000/51868-14-5x500.png)
51868-14-5 structure
Product Name:Polymyxin E1,1-de[N2-(6-methyl-1-oxooctyl)-L-2,4-diaminobutanoicacid]-2-[N-(1-oxoisoheptyl)-L-threonine]-, hydrochloride (9CI)
CAS No:51868-14-5
MF:C47H89ClN14O12
MW:1077.74917006493
CID:380328
PubChem ID:3040247
Update Time:2025-04-19
Polymyxin E1,1-de[N2-(6-methyl-1-oxooctyl)-L-2,4-diaminobutanoicacid]-2-[N-(1-oxoisoheptyl)-L-threonine]-, hydrochloride (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Polymyxin E1,1-de[N2-(6-methyl-1-oxooctyl)-L-2,4-diaminobutanoicacid]-2-[N-(1-oxoisoheptyl)-L-threonine]-, hydrochloride (9CI)
- LogP
- N-[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-
- 51868-14-5
- Isoheptanoyl colistin nonapeptide hydrochloride
-
- Inchi： 1S/C47H88N14O12.ClH/c1-8-9-10-11-12-36(64)60-38(28(7)63)47(73)57-31(15-20-50)40(66)56-33-17-22-52-46(72)37(27(6)62)61-43(69)32(16-21-51)54-39(65)29(13-18-48)55-44(70)34(23-25(2)3)59-45(71)35(24-26(4)5)58-41(67)30(14-19-49)53-42(33)68;/h25-35,37-38,62-63H,8-24,48-51H2,1-7H3,(H,52,72)(H,53,68)(H,54,65)(H,55,70)(H,56,66)(H,57,73)(H,58,67)(H,59,71)(H,60,64)(H,61,69);1H
- InChI Key： INBGOUKDCWWHNM-UHFFFAOYSA-N
- SMILES： Cl.O=C1C(CC(C)C)NC(C(CCN)NC(C(CCNC(C(C(C)O)NC(C(CCN)NC(C(CCN)NC(C(CC(C)C)N1)=O)=O)=O)=O)NC(C(CCN)NC(C(C(C)O)NC(CCCCCC)=O)=O)=O)=O)=O
Computed Properties
- Exact Mass: 1076.64797
- Monoisotopic Mass: 1076.6472920g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 17
- Hydrogen Bond Acceptor Count: 16
- Heavy Atom Count: 74
- Rotatable Bond Count: 24
- Complexity: 1810
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 11
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 436?2
Experimental Properties
- PSA: 435.54
Polymyxin E1,1-de[N2-(6-methyl-1-oxooctyl)-L-2,4-diaminobutanoicacid]-2-[N-(1-oxoisoheptyl)-L-threonine]-, hydrochloride (9CI) Related Literature
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
-
Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
-
4. Excimer emission and magnetoluminescence of radical-based zinc(ii) complexes doped in host crystals?Shojiro Kimura,Tetsuro Kusamoto Chem. Commun., 2020,56, 11195-11198
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
51868-14-5 (Polymyxin E1,1-de[N2-(6-methyl-1-oxooctyl)-L-2,4-diaminobutanoicacid]-2-[N-(1-oxoisoheptyl)-L-threonine]-, hydrochloride (9CI)) Related Products
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