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Thiocillin I

CAT: 0024-sc-391644Size: 500 µgDry Ice: NoHazardous: No
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CAT#:0024-sc-391644Size:500 µg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
59979-01-0

Chemical Information

Thiocillin I
CAS Number59979-01-0
PubChem CID6446118
IUPAC Name2-[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
Molecular FormulaC48H49N13O10S6
Molecular Weight1160.4
XLogP3.2
Topological Polar Surface Area515
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count10
Heavy Atom Count77
Formal Charge0
Complexity2230
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
InChI
InChI=1S/C48H49N13O10S6/c1-8-23(36(65)49-12-19(3)62)51-37(66)27-15-74-45(56-27)31-18-75-44(58-31)25-11-10-22-34(50-25)26-13-76-46(53-26)33(21(5)64)60-39(68)29-17-77-47(57-29)35(48(6,7)71)61-40(69)30-16-73-43(55-30)24(9-2)52-41(70)32(20(4)63)59-38(67)28-14-72-42(22)54-28/h8-11,13-21,32-33,35,62-64,71H,12H2,1-7H3,(H,49,65)(H,51,66)(H,52,70)(H,59,67)(H,60,68)(H,61,69)/b23-8+,24-9+
InChIKey
FEORQDDAQBRWPT-NBBXXHIDSA-N
Chemical Structure
2D Structure
2D structure of Thiocillin I
CAS: 59979-01-0
CID: 6446118
Formula: C48H49N13O10S6
MW: 1160.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1160.4
XLogP33.2
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count10
Exact Mass1159.20496185
Monoisotopic Mass1159.20496185
Topological Polar Surface Area515 Ų
Heavy Atom Count77
Formal Charge0
Complexity2230
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count6
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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