General Information of the Compound
| Compound ID |
CP0045186
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| Compound Name |
(9R,12R,15S)-12-isopropyl-9-(4-methoxy-benzyl)-15-propyl-6,7,8,9,11,12,14,15,17,18,19,20-dodecahydro-5-oxa-8,11,14,17-tetraaza-benzocyclooctadecene-10,13,16-trione
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| Structure |
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| Formula |
C31H44N4O5
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| Molecular Weight |
552.716
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| Canonical SMILES |
CCC[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(OC)cc2)NCCOc2ccccc2CCCNC1=O)C(C)C
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| InChI |
InChI=1S/C31H44N4O5/c1-5-9-25-29(36)33-17-8-11-23-10-6-7-12-27(23)40-19-18-32-26(20-22-13-15-24(39-4)16-14-22)30(37)35-28(21(2)3)31(38)34-25/h6-7,10,12-16,21,25-26,28,32H,5,8-9,11,17-20H2,1-4H3,(H,33,36)(H,34,38)(H,35,37)/t25-,26+,28+/m0/s1
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| InChIKey |
BNIYEGMNETZYGX-ZRRKCSAHSA-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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