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Thiostrepton

CAT: 0024-sc-203412ASize: 5 gDry Ice: NoHazardous: No
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CAT#:0024-sc-203412ASize:5 g
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CAS Number
1393-48-2

Chemical Information

Thiostrepton

Thiostrepton is a natural cyclic oligopeptide antibiotic, derived from several strains of streptomycetes including Streptomyces azureus and Streptomyces laurentii. Thiostrepton is a natural product of the ribosomally synthesized and post-translationally modified peptide class.

CAS Number1393-48-2
PubChem CID16129666
IUPAC NameN-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-2-[(11E)-37-butan-2-yl-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,31-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazole-4-carboxamide
Molecular FormulaC72H85N19O18S5
Molecular Weight1664.9
XLogP0.6
Topological Polar Surface Area701
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count31
Rotatable Bond Count12
Heavy Atom Count114
Formal Charge0
Complexity3940
SMILES
CCC(C)C1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC23CCC(=NC2C4=CSC(=N4)C(C(OC(=O)C5=NC6=C(C=CC(C6O)N1)C(=C5)C(C)O)C)NC(=O)C7=CSC(=N7)C(NC(=O)C8CSC(=N8)/C(=C\C)/NC(=O)C(NC(=O)C9=CSC3=N9)C(C)O)C(C)(C(C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C
InChI
InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,39,45,47-49,51-53,79,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)/b38-15+
InChIKey
NSFFHOGKXHRQEW-DVRIZHICSA-N
Chemical Structure
2D Structure
2D structure of Thiostrepton
CAS: 1393-48-2
CID: 16129666
Formula: C72H85N19O18S5
MW: 1664.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1664.9
XLogP30.6
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count31
Rotatable Bond Count12
Exact Mass1663.4923528
Monoisotopic Mass1663.4923528
Topological Polar Surface Area701 Ų
Heavy Atom Count114
Formal Charge0
Complexity3940
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count17
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T1679-01Thiostrepton

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