General Information of the Compound
| Compound ID |
CP0547111
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| Compound Name |
(2R)-2-[(1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-butanoyloxy-3a-(carboxymethylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid
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| Structure |
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| Formula |
C36H57NO7
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| Molecular Weight |
615.852
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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)NCC(O)=O)[C@@H](C)C(O)=O)C1(C)C
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| InChI |
InChI=1S/C36H57NO7/c1-8-9-28(40)44-26-14-15-33(5)24(32(26,3)4)13-16-35(7)25(33)11-10-23-29-22(21(2)30(41)42)12-17-36(29,19-18-34(23,35)6)31(43)37-20-27(38)39/h21-26,29H,8-20H2,1-7H3,(H,37,43)(H,38,39)(H,41,42)/t21-,22+,23-,24+,25-,26-,29-,33+,34-,35-,36+/m1/s1
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| InChIKey |
BARACQNQCSMTAJ-NTJBJDAQSA-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