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H-NSSNYCCELCCNPACTGCY-OH

CAT: 0926-PH00377-01Size: 1 mgDry Ice: NoHazardous: No
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CAS Number
118447-40-8
Synonyms
H-Asn-Ser-Ser-Asn-Tyr-Cys-Cys-Glu-Leu-Cys-Cys-Asn-Pro-Ala-Cys-Thr-Gly-Cys-Tyr-acid; STh
Molecular Formula
C79H112N22O30S6
Molecular Weight
2,042.28 g/mol
Controlled
No

Chemical Information

H-Asn-Ser-Ser-Asn-Tyr-Cys(1)-Cys(2)-Glu-Leu-Cys(3)-Cys(1)-Asn-Pro-Ala-Cys(2)-Thr-Gly-Cys(3)-Tyr-OH
CAS Number118447-40-8
PubChem CID168013072
IUPAC Name(2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-4-methyl-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 FormulaC79H112N22O30S6
Molecular Weight2042.3
XLogP-11.9
Topological Polar Surface Area998
Hydrogen Bond Donor Count28
Hydrogen Bond Acceptor Count37
Rotatable Bond Count31
Heavy Atom Count137
Formal Charge0
Complexity4350
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@@H](C)O)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](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)N)C(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N1)CC(=O)N)CC(C)C)CCC(=O)O
InChI
InChI=1S/C79H112N22O30S6/c1-33(2)18-42-65(116)96-52-30-133-132-27-49(70(121)92-46(79(130)131)20-37-9-13-39(106)14-10-37)86-59(110)24-84-77(128)61(35(4)104)100-75(126)54-32-137-134-28-50(71(122)87-41(64(115)88-42)15-16-60(111)112)98-74(125)53(31-136-135-29-51(99-73(52)124)72(123)91-45(23-58(83)109)78(129)101-17-5-6-55(101)76(127)85-34(3)62(113)95-54)97-66(117)43(19-36-7-11-38(105)12-8-36)89-67(118)44(22-57(82)108)90-68(119)48(26-103)94-69(120)47(25-102)93-63(114)40(80)21-56(81)107/h7-14,33-35,40-55,61,102-106H,5-6,15-32,80H2,1-4H3,(H2,81,107)(H2,82,108)(H2,83,109)(H,84,128)(H,85,127)(H,86,110)(H,87,122)(H,88,115)(H,89,118)(H,90,119)(H,91,123)(H,92,121)(H,93,114)(H,94,120)(H,95,113)(H,96,116)(H,97,117)(H,98,125)(H,99,124)(H,100,126)(H,111,112)(H,130,131)/t34-,35+,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,61-/m0/s1
InChIKey
ALQPDZQRJKSEQZ-MZBYGZHOSA-N
Chemical Structure
2D Structure
2D structure of H-Asn-Ser-Ser-Asn-Tyr-Cys(1)-Cys(2)-Glu-Leu-Cys(3)-Cys(1)-Asn-Pro-Ala-Cys(2)-Thr-Gly-Cys(3)-Tyr-OH
CAS: 118447-40-8
CID: 168013072
Formula: C79H112N22O30S6
MW: 2042.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2042.3
XLogP3-11.9
Hydrogen Bond Donor Count28
Hydrogen Bond Acceptor Count37
Rotatable Bond Count31
Exact Mass2040.6238973
Monoisotopic Mass2040.6238973
Topological Polar Surface Area998 Ų
Heavy Atom Count137
Formal Charge0
Complexity4350
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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FA108004-01H-Asp (Lys-OH) -OH
FA107995-01H-Asp (Ala-OH) -OH
FG108919-01H-Glu (Met-OH) -OH
FG108266-01H-Glu (His-OH) -OH
FG108034-01H-Glu (Leu-OH) -OH
FG108031-01H-Glu (Gln-OH) -OH

Alternative Products

CatalogName
4001034.025H-Glu(H-Lys-OH)-OH
4001034.1000H-Glu (H-Lys-OH) -OH
4014368.0250H-Glu (His-OH) -OH
4008246.0250H-Glu (Trp-OH) -OH
4005138.1000H-Glu (Abu-OH) -OH
4003707.0250H-Glu (Val-OH) -OH
4002026.1000H-Glu (Tyr-OH) -OH
4000639.0250H-Glu (Glu-OH) -OH
4002026.025H-Glu(Tyr-OH)-OH
4003870.0001H-Glu (Ala-OH) -OH

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