General Information of the Compound
| Compound ID |
CP0672932
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| Compound Name |
Symplostatin 5
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| Structure |
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| Formula |
C47H64N7NaO15S
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| Molecular Weight |
1022.12
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| Canonical SMILES |
C/C=C1\NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](COS(=O)(=O)[O-])OC)C(C)C)[C@@H](C)OC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O.[Na+]
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| InChI |
InChI=1S/C47H65N7O15S.Na/c1-9-27(5)38-47(63)69-28(6)39(52-43(59)37(26(3)4)50-42(58)35(67-8)25-68-70(64,65)66)44(60)48-31(10-2)40(56)49-32-21-22-36(55)54(45(32)61)34(24-30-19-15-12-16-20-30)46(62)53(7)33(41(57)51-38)23-29-17-13-11-14-18-29;/h10-20,26-28,32-39,55H,9,21-25H2,1-8H3,(H,48,60)(H,49,56)(H,50,58)(H,51,57)(H,52,59)(H,64,65,66);/q;+1/p-1/b31-10-;/t27-,28-,32+,33+,34+,35-,36-,37+,38+,39+;/m1./s1
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| InChIKey |
KPKJQINJXGFAPS-NBGICTFWSA-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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