General Information of the Compound
| Compound ID |
CP0877828
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| Compound Name |
[800RS]AdamGPI Trimer
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| Structure |
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| Formula |
C91H120N6NaO32P3S
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| Molecular Weight |
1957.95
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| Canonical SMILES |
CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)[O-])cc3)/C(=C/C=C3/Nc4ccccc4C3(C)C)CCC2)=[N+](CCCCCC(=O)NC23CC4(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)[O-])C(=O)O)C(=O)O)CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(C4)C2)C3)c2ccccc21.[Na+]
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| InChI |
InChI=1S/C91H121N6O32P3S.Na/c1-86(2)63-15-7-9-17-65(63)92-70(86)29-20-56-13-12-14-57(79(56)129-61-25-27-62(28-26-61)133(126,127)128)21-30-71-87(3,4)64-16-8-10-18-69(64)97(71)43-11-5-6-19-75(101)96-91-53-88(40-34-72(98)93-66(83(114)115)37-44-130(120,121)47-58(80(108)109)22-31-76(102)103)50-89(54-91,41-35-73(99)94-67(84(116)117)38-45-131(122,123)48-59(81(110)111)23-32-77(104)105)52-90(51-88,55-91)42-36-74(100)95-68(85(118)119)39-46-132(124,125)49-60(82(112)113)24-33-78(106)107;/h7-10,15-18,20-21,25-30,58-60,66-68H,5-6,11-14,19,22-24,31-55H2,1-4H3,(H17,93,94,95,96,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128);/q;+1/p-1/t58?,59?,60?,66-,67-,68-,88?,89?,90?,91?;/m0./s1
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| InChIKey |
AGBWUIJTYUEDNH-YSJBWHNZSA-M
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound