General Information of the Compound
| Compound ID |
CP0702277
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| Compound Name |
(S)-3-((R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-(butylcarbamoyloxy)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)-4-(1H-indol-3-yl)butanoic acid
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| Formula |
C41H61N3O5
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| Molecular Weight |
675.955
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| Canonical SMILES |
CCCCNC(=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/C41H61N3O5/c1-5-6-21-42-39(48)49-30-17-19-40(3)28(23-30)12-13-32-34-15-14-33(41(34,4)20-18-35(32)40)26(2)11-16-37(45)44-29(24-38(46)47)22-27-25-43-36-10-8-7-9-31(27)36/h7-10,25-26,28-30,32-35,43H,5-6,11-24H2,1-4H3,(H,42,48)(H,44,45)(H,46,47)/t26-,28-,29+,30-,32+,33-,34+,35+,40+,41-/m1/s1
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| InChIKey |
LSZMUBQQYVQFCT-MYRKAAMJSA-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