General Information of the Compound
| Compound ID |
CP0451127
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| Compound Name |
(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(methylsulfamoyloxy)-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
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| Formula |
C31H53NO5S
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| Molecular Weight |
551.834
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| Canonical SMILES |
CNS(=O)(=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)=O)C(C)C)C1(C)C
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| InChI |
InChI=1S/C31H53NO5S/c1-19(2)20-11-16-31(26(33)34)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(37-38(35,36)32-8)27(3,4)22(28)12-15-30(23,29)7/h19-25,32H,9-18H2,1-8H3,(H,33,34)/t20-,21+,22-,23+,24+,25+,28-,29+,30+,31-/m0/s1
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| InChIKey |
BWQGTMZASRLXOJ-SLDSERKVSA-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