General Information of the Compound
| Compound ID |
CP0397299
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| Compound Name |
(3R,6S,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-[[4-(cyclohexylmethoxy)phenyl]methyl]-15-(2-hydroxypropan-2-yl)-3,4,10,16,22-pentamethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
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| Structure |
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| Formula |
C61H100N8O12
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| Molecular Weight |
1137.515
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)N(C)C(=O)[C@H](Cc2ccc(OCC3CCCCC3)cc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@@H](N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O)C(C)(C)O)[C@@H](C)CC
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| InChI |
InChI=1S/C61H100N8O12/c1-18-38(9)47-58(76)66(15)48(36(5)6)53(71)62-44(32-35(3)4)57(75)68(17)51(61(12,13)79)60(78)81-50(39(10)19-2)59(77)67(16)49(37(7)8)54(72)63-45(33-41-27-29-43(30-28-41)80-34-42-24-21-20-22-25-42)56(74)65(14)40(11)55(73)69-31-23-26-46(69)52(70)64-47/h27-30,35-40,42,44-51,79H,18-26,31-34H2,1-17H3,(H,62,71)(H,63,72)(H,64,70)/t38-,39-,40+,44-,45-,46-,47-,48-,49-,50+,51+/m0/s1
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| InChIKey |
GIGJYVWJODXLEM-HWTKNHNFSA-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