General Information of the Compound
| Compound ID |
CP0490457
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| Compound Name |
(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-[[(2S,3R,4S,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
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| Structure |
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| Formula |
C45H58N6O14
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| Molecular Weight |
906.987
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| Canonical SMILES |
OC[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CN[C@@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CNC1=O
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| InChI |
InChI=1S/C45H58N6O14/c52-22-34(55)41(65-45-40(60)39(59)38(58)35(23-53)64-45)37(57)33(54)21-47-30-18-36(56)50-32(17-26-19-46-29-14-8-7-13-28(26)29)44(63)51-31(16-25-11-5-2-6-12-25)43(62)49-27(20-48-42(30)61)15-24-9-3-1-4-10-24/h1-14,19,27,30-35,37-41,45-47,52-55,57-60H,15-18,20-23H2,(H,48,61)(H,49,62)(H,50,56)(H,51,63)/t27-,30-,31+,32+,33+,34-,35-,37-,38-,39+,40-,41+,45-/m1/s1
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| InChIKey |
STZVTKVLYSZMOF-ODRBYXJWSA-N
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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