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Chemical structure of Thiocillin I

GC45038

Thiocillin I

Also known as 2-[2-[(26E)-26-ethylidene-12,29-bis(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(E)-1-(2-hydroxypropylamino)-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide

Thiocillin I is an antibiotic originally isolated from Bacillus that has activity against Gram-positive, but not Gram-negative, bacteria

ChemicalCAS59979-01-0MW1160.4FormulaC48H49N13O10S6
CAS number
59979-01-0
Molecular weight
1160.4
Formula
C48H49N13O10S6
Solubility
DMF： soluble,DMSO： soluble,Ethanol： soluble,Methanol： soluble
InChIKey
FEORQDDAQBRWPT-NBBXXHIDSA-N
Catalogue number
GC45038
Brand
GLPBIO
Computed properties PubChem CID 6446118 · XLogP 3.2 · TPSA 515 Ų · H-bond donors 10
XLogP
3.2
TPSA
515 Ų
H-bond donors
10
H-bond acceptors
23
Rotatable bonds
10
Heavy atoms
77

SMILES C/C=C/1\C2=NC(=CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(=CS7)C(=O)N/C(=C/C)/C(=O)NCC(C)O)C8=NC(=CS8)C(=O)NC(C(=O)N1)C(C)O)C(C)O)C(C)(C)O

Computed descriptors from PubChem (CID 6446118), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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