Cas no 124883-37-0 (Alanine,L-threonyl-2-[1-amino-2-(methylthio)ethyl]-4-oxazolecarbonyl-2-(aminomethyl)-4-thiazolecarbonyl-2-(1-aminoethyl)-4-thiazolecarbonyl-2,3-didehydroalanyl-6-[2-(1-aminoethenyl)-4-oxazolyl]-5-(4-carboxy-2-thiazolyl)-2-pyridinecarbonyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydro-,(6®1)-lactam (9CI))
124883-37-0 structure
Product Name:Alanine,L-threonyl-2-[1-amino-2-(methylthio)ethyl]-4-oxazolecarbonyl-2-(aminomethyl)-4-thiazolecarbonyl-2-(1-aminoethyl)-4-thiazolecarbonyl-2,3-didehydroalanyl-6-[2-(1-aminoethenyl)-4-oxazolyl]-5-(4-carboxy-2-thiazolyl)-2-pyridinecarbonyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydro-,(6®1)-lactam (9CI)
CAS No:124883-37-0
MF:C52H48N16O15S4
MW:1265.2957239151
CID:201603
PubChem ID:121225235
Update Time:2025-04-19
Alanine,L-threonyl-2-[1-amino-2-(methylthio)ethyl]-4-oxazolecarbonyl-2-(aminomethyl)-4-thiazolecarbonyl-2-(1-aminoethyl)-4-thiazolecarbonyl-2,3-didehydroalanyl-6-[2-(1-aminoethenyl)-4-oxazolyl]-5-(4-carboxy-2-thiazolyl)-2-pyridinecarbonyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydro-,(6®1)-lactam (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Alanine,L-threonyl-2-[1-amino-2-(methylthio)ethyl]-4-oxazolecarbonyl-2-(aminomethyl)-4-thiazolecarbonyl-2-(1-aminoethyl)-4-th
- Thioxamycin
- 1)-lactam (9CI)
- Alanine,L-threonyl-2-[1-amino-2-(methylthio)ethyl]-4-oxazolecarbonyl-2-(aminomethyl)-4-thiazolecarbonyl-2-(1-aminoethyl)-4-thiazolecarbonyl-2,3-didehydroalanyl-6-[2-(1-aminoethenyl)-4-oxazolyl]-5-(4-carboxy-2-thiazolyl)-2-pyridinecarbonyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydro-,(6®
- Sulfomycin I, 58-(1-carboxyethenyl)-28-deethylidene-14-de(2-hydroxypropylidene)-21-demethoxy-17,31-didemethyl-28-methyl-14-((methylthio)methyl)-30-thia-
- UNII-75W4CAQ38Z
- 124883-37-0
- 75W4CAQ38Z
- Q27266413
- Alanine,L-threonyl-2-[1-amino-2-(methylthio)ethyl]-4-oxazolecarbonyl-2-(aminomethyl)-4-thiazolecarbonyl-2-(1-aminoethyl)-4-thiazolecarbonyl-2,3-didehydroalanyl-6-[2-(1-aminoethenyl)-4-oxazolyl]-5-(4-carboxy-2-thiazolyl)-2-pyridinecarbonyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydro-,(6®1)-lactam (9CI)
-
- Inchi: 1S/C52H48N16O15S4/c1-19(38(70)55-20(2)41(73)60-25(7)52(80)81)54-39(71)21(3)56-43(75)28-11-10-27-37(62-28)29-13-82-48(64-29)23(5)58-40(72)22(4)57-45(77)32-17-86-50(66-32)24(6)59-44(76)31-16-85-35(61-31)12-53-42(74)30-14-83-49(65-30)34(15-84-9)63-47(79)36(26(8)69)68-46(78)33-18-87-51(27)67-33/h10-11,13-14,16-18,24,26,34,36,69H,1-5,7,12,15H2,6,8-9H3,(H,53,74)(H,54,71)(H,55,70)(H,56,75)(H,57,77)(H,58,72)(H,59,76)(H,60,73)(H,63,79)(H,68,78)(H,80,81)/t24?,26-,34+,36+/m1/s1
- InChI Key: GATPMIKWKVOBMF-GZASFEHQSA-N
- SMILES: S(C)C[C@H]1C2=NC(C(NCC3=NC(=CS3)C(NC(C)C3=NC(C(NC(=C)C(NC(=C)C4=NC(=CO4)C4=C(C=CC(C(NC(=C)C(NC(=C)C(NC(=C)C(NC(=C)C(=O)O)=O)=O)=O)=O)=N4)C4=NC(=CS4)C(N[C@H](C(N1)=O)[C@@H](C)O)=O)=O)=O)=CS3)=O)=O)=CO2
Computed Properties
- Exact Mass: 1264.23734
- Monoisotopic Mass: 1264.236788
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 12
- Hydrogen Bond Acceptor Count: 25
- Heavy Atom Count: 87
- Rotatable Bond Count: 12
- Complexity: 2830
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 4
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: 1000
- XLogP3: 1.9
- Topological Polar Surface Area: 562
Experimental Properties
- PSA: 452.15
Alanine,L-threonyl-2-[1-amino-2-(methylthio)ethyl]-4-oxazolecarbonyl-2-(aminomethyl)-4-thiazolecarbonyl-2-(1-aminoethyl)-4-thiazolecarbonyl-2,3-didehydroalanyl-6-[2-(1-aminoethenyl)-4-oxazolyl]-5-(4-carboxy-2-thiazolyl)-2-pyridinecarbonyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydro-,(6®1)-lactam (9CI) Related Literature
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
-
Zhiyan Chen,Nan Wu,Yaobing Wang,Bing Wang,Yingde Wang J. Mater. Chem. A, 2018,6, 516-526
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
-
Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
-
Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
124883-37-0 (Alanine,L-threonyl-2-[1-amino-2-(methylthio)ethyl]-4-oxazolecarbonyl-2-(aminomethyl)-4-thiazolecarbonyl-2-(1-aminoethyl)-4-thiazolecarbonyl-2,3-didehydroalanyl-6-[2-(1-aminoethenyl)-4-oxazolyl]-5-(4-carboxy-2-thiazolyl)-2-pyridinecarbonyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydro-,(6®1)-lactam (9CI)) Related Products
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- 174846-66-3(11-benzyl-4-(butan-2-yl)-14-(hydroxymethyl)-17-methyl-19-oxa-6-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1~5,8~]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone)
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- 144376-84-1(A 10255 (9CI))
- 1392-46-7(Micrococcin P)
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- 1270529-38-8(1,2,3,4,5,6-Hexahydro-[2,3]bipyridinyl-6-ol)
- 2680771-01-9(4-cyclopentyl-3-{(prop-2-en-1-yloxy)carbonylamino}butanoic acid)
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