General Information of the Compound
| Compound ID |
CP0577495
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| Compound Name |
2-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-1-acetyl-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]acetic acid
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| Structure |
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| Formula |
C35H55NO6
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| Molecular Weight |
585.826
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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(C)=O)C1(C)C
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| InChI |
InChI=1S/C35H55NO6/c1-8-9-28(40)42-26-14-15-32(5)24(31(26,3)4)13-16-34(7)25(32)11-10-23-29-22(21(2)37)12-17-35(29,19-18-33(23,34)6)30(41)36-20-27(38)39/h22-26,29H,8-20H2,1-7H3,(H,36,41)(H,38,39)/t22-,23+,24-,25+,26+,29+,32-,33+,34+,35-/m0/s1
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| InChIKey |
ROEUBNPUSDHXHN-KRZVFRPQSA-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