General Information of the Compound
| Compound ID |
CP0554235
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| Compound Name |
1-[(1S,2R,13S,14S,17R,18S,20S)-7-hexyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone
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| Formula |
C28H42N2O4
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| Molecular Weight |
470.654
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| Canonical SMILES |
CCCCCCn1ncc2C[C@]3(C)[C@H]4[C@@H](O)C[C@@]5(C)[C@@H](CC[C@]5(O)C(=O)CO)[C@@H]4CCC3=Cc12
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| InChI |
InChI=1S/C28H42N2O4/c1-4-5-6-7-12-30-22-13-19-8-9-20-21-10-11-28(34,24(33)17-31)27(21,3)15-23(32)25(20)26(19,2)14-18(22)16-29-30/h13,16,20-21,23,25,31-32,34H,4-12,14-15,17H2,1-3H3/t20-,21-,23-,25+,26-,27-,28-/m0/s1
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| InChIKey |
MEPSTJNWDMVABX-LQHZEQFVSA-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