General Information of the Compound
| Compound ID |
CP0747747
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| Compound Name |
(S)-3-((R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-(cyclohexylcarbamoyloxy)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)-4-(1H-indol-3-yl)butanoic acid
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| Formula |
C43H63N3O5
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| Molecular Weight |
701.993
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| Canonical SMILES |
C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)NC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C
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| InChI |
InChI=1S/C43H63N3O5/c1-27(13-18-39(47)45-31(25-40(48)49)23-28-26-44-38-12-8-7-11-33(28)38)35-16-17-36-34-15-14-29-24-32(51-41(50)46-30-9-5-4-6-10-30)19-21-42(29,2)37(34)20-22-43(35,36)3/h7-8,11-12,26-27,29-32,34-37,44H,4-6,9-10,13-25H2,1-3H3,(H,45,47)(H,46,50)(H,48,49)/t27-,29-,31+,32-,34+,35-,36+,37+,42+,43-/m1/s1
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| InChIKey |
PAFZKIGYPITPOI-OUPOGIBASA-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