General Information of the Compound
| Compound ID |
CP0578339
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| Compound Name |
2-[[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethanesulfonic acid
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| Structure |
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| Formula |
C36H61NO6S
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| Molecular Weight |
635.952
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| Canonical SMILES |
CCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H](CC[C@@]4(CC[C@@]32C)C(=O)NCCS(O)(=O)=O)C(C)C)C1(C)C
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| InChI |
InChI=1S/C36H61NO6S/c1-9-10-29(38)43-28-15-16-33(6)26(32(28,4)5)14-17-35(8)27(33)12-11-25-30-24(23(2)3)13-18-36(30,20-19-34(25,35)7)31(39)37-21-22-44(40,41)42/h23-28,30H,9-22H2,1-8H3,(H,37,39)(H,40,41,42)/t24-,25+,26-,27+,28+,30+,33-,34+,35+,36-/m0/s1
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| InChIKey |
MZFGVWKQOUCJGT-PVCNHVIPSA-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