General Information of the Compound
| Compound ID |
CP0958605
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| Compound Name |
(S)-3-((R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-(ethylcarbamoyloxy)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)-4-(1H-indol-3-yl)butanoic acid
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| Formula |
C39H57N3O5
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| Molecular Weight |
647.901
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| Canonical SMILES |
CCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)N[C@H](CC(=O)O)Cc4c[nH]c5ccccc45)CC[C@@H]32)C1
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| InChI |
InChI=1S/C39H57N3O5/c1-5-40-37(46)47-28-16-18-38(3)26(21-28)11-12-30-32-14-13-31(39(32,4)19-17-33(30)38)24(2)10-15-35(43)42-27(22-36(44)45)20-25-23-41-34-9-7-6-8-29(25)34/h6-9,23-24,26-28,30-33,41H,5,10-22H2,1-4H3,(H,40,46)(H,42,43)(H,44,45)/t24-,26-,27+,28-,30+,31-,32+,33+,38+,39-/m1/s1
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| InChIKey |
JZDJKWCLKGBXIC-LRVDEVEJSA-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