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Siamycin I 0.5mg

CAT: 0628-A23458-0.5Size: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0628-A23458-0.5Size:0.5 mg
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CAS Number
164802-68-0

Chemical Information

Siamycin I

Siamycin I is a cyclic peptide.

CAS Number164802-68-0
PubChem CID139588884
IUPAC Name(2S)-2-[[(2S)-2-[[(1S,4S,7S,13R,19S,22S,25S,28R,31R,36R,39S,45S,51S,54R,60S)-60-(2-amino-2-oxoethyl)-4-benzyl-25-[(2S)-butan-2-yl]-39-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-7,22-dimethyl-51-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,38,41,44,47,50,53,56,59,62-nonadecaoxo-28,45-di(propan-2-yl)-33,34,64,65-tetrathia-3,6,9,12,15,18,21,24,27,30,37,40,43,46,49,52,55,58,61-nonadecazatricyclo[34.21.5.413,54]hexahexacontane-31-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Molecular FormulaC97H131N23O26S4
Molecular Weight2163.5
XLogP0.3
Topological Polar Surface Area849
Hydrogen Bond Donor Count26
Hydrogen Bond Acceptor Count30
Rotatable Bond Count22
Heavy Atom Count150
Formal Charge0
Complexity4720
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](CSSC[C@H]2C(=O)N[C@H](C(=O)N[C@H]3CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C)CC4=CC=C(C=C4)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC3=O)CC5=CC=CC=C5)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2)CO)C(C)C)CC(C)C)CC(=O)N)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](CC7=CNC8=CC=CC=C87)C(=O)O)C(C)C
InChI
InChI=1S/C97H131N23O26S4/c1-11-50(8)80-96(144)119-79(49(6)7)95(143)117-71(93(141)112-63(32-54-22-16-13-17-23-54)87(135)115-66(97(145)146)34-56-37-99-59-25-19-18-24-58(56)59)46-150-149-45-70-92(140)113-64(35-72(98)123)88(136)114-65-36-73(124)108-69(91(139)110-60(30-47(2)3)83(131)101-41-77(128)118-78(48(4)5)94(142)103-40-75(126)107-67(42-121)90(138)116-70)44-148-147-43-68(109-76(127)38-100-81(129)51(9)104-86(134)62(111-89(65)137)31-53-20-14-12-15-21-53)84(132)102-39-74(125)106-61(33-55-26-28-57(122)29-27-55)85(133)105-52(10)82(130)120-80/h12-29,37,47-52,60-71,78-80,99,121-122H,11,30-36,38-46H2,1-10H3,(H2,98,123)(H,100,129)(H,101,131)(H,102,132)(H,103,142)(H,104,134)(H,105,133)(H,106,125)(H,107,126)(H,108,124)(H,109,127)(H,110,139)(H,111,137)(H,112,141)(H,113,140)(H,114,136)(H,115,135)(H,116,138)(H,117,143)(H,118,128)(H,119,144)(H,120,130)(H,145,146)/t50-,51-,52-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,78-,79+,80-/m0/s1
InChIKey
TXYRKTDGDMHVHR-RGIAQYITSA-N
Chemical Structure
2D Structure
2D structure of Siamycin I
CAS: 164802-68-0
CID: 139588884
Formula: C97H131N23O26S4
MW: 2163.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2163.5
XLogP30.3
Hydrogen Bond Donor Count26
Hydrogen Bond Acceptor Count30
Rotatable Bond Count22
Exact Mass2162.8552009
Monoisotopic Mass2161.8518461
Topological Polar Surface Area849 Ų
Heavy Atom Count150
Formal Charge0
Complexity4720
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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