General Information of the Compound
| Compound ID |
CP0037879
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| Compound Name |
(2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3-DIHYDRO-3-(4-HYDROXYPHENYL)BENZO[B][1,4]OXATHIIN-6-OL
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| Structure |
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| Formula |
C27H29NO4S
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| Molecular Weight |
463.599
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| Canonical SMILES |
Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCCC2)cc1
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| InChI |
InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1
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| InChIKey |
TWZNCTCQAGRUGQ-RRPNLBNLSA-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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