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Enterotoxin STp

CAT: 0926-ENT-3744-PI-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-ENT-3744-PI-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
115474-04-9
Smiles
CC1C (=O) NC2CSSCC3C (=O) NC (C (=O) NC (C (=O) NC (CSSCC (NC (=O) CNC (=O) C (NC2=O) C) C (=O) NC (CC4=CC=C (C=C4) O) C (=O) O) C (=O) NC (CSSCC (C (=O) N3) NC (=O) C (CC5=CC=C (C=C5) O) NC (=O) C (CC6=CC=CC=C6) NC (=O) C (C (C) O) NC (=O) C (CC (=O) N) N) C (=O) NC (C (=O) N7CCCC7C (=O) N1) CC (=O) N) CC (C) C) CCC (=O) O
Molecular Formula
C81H110N20O26S6
Molecular Weight
1,972.26 g/mol
Controlled
No

Chemical Information

Enterotoxin STp (E. coli)
CAS Number115474-04-9
PubChem CID92043190
IUPAC Name(2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-21-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4,44-dimethyl-30-(2-methylpropyl)-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Molecular FormulaC81H110N20O26S6
Molecular Weight1972.3
XLogP-7
Topological Polar Surface Area885
Hydrogen Bond Donor Count24
Hydrogen Bond Acceptor Count33
Rotatable Bond Count27
Heavy Atom Count133
Formal Charge0
Complexity4150
SMILES
C[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC2=O)C)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N3)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)N)N)C(=O)N[C@H](C(=O)N7CCC[C@H]7C(=O)N1)CC(=O)N)CC(C)C)CCC(=O)O
InChI
InChI=1S/C81H110N20O26S6/c1-37(2)24-48-69(114)96-57-35-130-128-31-53(73(118)94-52(81(126)127)27-43-15-19-45(104)20-16-43)88-62(107)30-85-65(110)38(3)86-72(117)54-32-129-131-33-55(74(119)89-47(68(113)90-48)21-22-63(108)109)98-77(122)58(36-133-132-34-56(99-76(57)121)75(120)93-51(29-61(84)106)80(125)101-23-9-12-59(101)78(123)87-39(4)66(111)95-54)97-71(116)49(26-42-13-17-44(103)18-14-42)91-70(115)50(25-41-10-7-6-8-11-41)92-79(124)64(40(5)102)100-67(112)46(82)28-60(83)105/h6-8,10-11,13-20,37-40,46-59,64,102-104H,9,12,21-36,82H2,1-5H3,(H2,83,105)(H2,84,106)(H,85,110)(H,86,117)(H,87,123)(H,88,107)(H,89,119)(H,90,113)(H,91,115)(H,92,124)(H,93,120)(H,94,118)(H,95,111)(H,96,114)(H,97,116)(H,98,122)(H,99,121)(H,100,112)(H,108,109)(H,126,127)/t38-,39-,40+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,64-/m0/s1
InChIKey
NFQIKRCUENCODK-MSQIXQTMSA-N
Chemical Structure
2D Structure
2D structure of Enterotoxin STp (E. coli)
CAS: 115474-04-9
CID: 92043190
Formula: C81H110N20O26S6
MW: 1972.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1972.3
XLogP3-7
Hydrogen Bond Donor Count24
Hydrogen Bond Acceptor Count33
Rotatable Bond Count27
Exact Mass1970.6224407
Monoisotopic Mass1970.6224407
Topological Polar Surface Area885 Ų
Heavy Atom Count133
Formal Charge0
Complexity4150
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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