General Information of the Compound
| Compound ID |
CP0397821
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| Compound Name |
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bS)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
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| Structure |
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| Formula |
C36H58O9
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| Molecular Weight |
634.851
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| Canonical SMILES |
CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@H]12)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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| InChI |
InChI=1S/C36H58O9/c1-19(2)20-9-14-36(31(43)45-30-29(42)28(41)27(40)22(17-37)44-30)16-15-34(5)21(26(20)36)7-8-24-32(3)12-11-25(39)33(4,18-38)23(32)10-13-35(24,34)6/h20-30,37-42H,1,7-18H2,2-6H3/t20-,21?,22+,23+,24+,25-,26-,27+,28-,29+,30-,32-,33-,34+,35+,36-/m0/s1
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| InChIKey |
MWEWSPNXJWFDDQ-MZUIJEKJSA-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