General Information of the Compound
| Compound ID |
CP0548285
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| Compound Name |
2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3-[4-[(3R)-3-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]triazol-1-yl]-7-hydroxy-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 |
C51H84N4O7S
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| Molecular Weight |
897.321
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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)n1cc(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)nn1
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| InChI |
InChI=1S/C51H84N4O7S/c1-30(37-10-12-40-47-42(18-22-50(37,40)5)49(4)20-16-36(56)26-33(49)28-44(47)58)7-9-34-29-55(54-53-34)35-15-19-48(3)32(25-35)27-43(57)46-39-13-11-38(51(39,6)21-17-41(46)48)31(2)8-14-45(59)52-23-24-63(60,61)62/h29-33,35-44,46-47,56-58H,7-28H2,1-6H3,(H,52,59)(H,60,61,62)/t30-,31-,32+,33+,35-,36-,37-,38-,39+,40+,41+,42+,43+,44+,46+,47+,48+,49+,50-,51-/m1/s1
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| InChIKey |
JAVOHSUERRODGN-TXGGOJPRSA-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