General Information of the Compound
| Compound ID |
CP0181777
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| Compound Name |
5R-(+)-[4-(2-azepan-1-ylethoxy)phenyl]-11,12-dihydro-5H-6,13-dioxabenzo[3,4]cyclohepta[1,2-a]naphthalen-2-ol
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| Structure |
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| Formula |
C31H33NO4
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| Molecular Weight |
483.608
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| Canonical SMILES |
Oc1ccc2C3=C(CCOc2c1)c1ccccc1O[C@@H]3c1ccc(OCCN2CCCCCC2)cc1
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| InChI |
InChI=1S/C31H33NO4/c33-23-11-14-27-29(21-23)35-19-15-26-25-7-3-4-8-28(25)36-31(30(26)27)22-9-12-24(13-10-22)34-20-18-32-16-5-1-2-6-17-32/h3-4,7-14,21,31,33H,1-2,5-6,15-20H2/t31-/m1/s1
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| InChIKey |
XGBCSOIWOMCTLG-WJOKGBTCSA-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