General Information of the Compound
| Compound ID |
CP0494216
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| Compound Name |
2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[4-[[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
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| Formula |
C55H91N5O11S2
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| Molecular Weight |
1062.491
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| Canonical SMILES |
C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OCc1cn(nn1)[C@@H]1CC[C@@]2(C)[C@H](C[C@H](O)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)CC[C@H]23)C1
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| InChI |
InChI=1S/C55H91N5O11S2/c1-33(7-13-48(63)56-23-25-72(65,66)67)40-9-11-42-50-44(17-21-54(40,42)5)52(3)19-15-38(27-35(52)29-46(50)61)60-31-37(58-59-60)32-71-39-16-20-53(4)36(28-39)30-47(62)51-43-12-10-41(55(43,6)22-18-45(51)53)34(2)8-14-49(64)57-24-26-73(68,69)70/h31,33-36,38-47,50-51,61-62H,7-30,32H2,1-6H3,(H,56,63)(H,57,64)(H,65,66,67)(H,68,69,70)/t33-,34-,35+,36+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47+,50+,51+,52+,53+,54-,55-/m1/s1
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| InChIKey |
RYYMSZKMZRLTKI-CECYNEGVSA-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