General Information of the Compound
| Compound ID |
CP0053687
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| Compound Name |
1-[(2R)-2-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32R)-29-ethyl-26-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31,32-decamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propyl]piperidine-4-carbonitrile
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| Structure |
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| Formula |
C68H119N13O12
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| Molecular Weight |
1310.779
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| Canonical SMILES |
CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]([C@H](C)CN2CCC(CC2)C#N)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
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| InChI |
InChI=1S/C68H119N13O12/c1-25-27-28-43(13)57(82)56-61(86)72-49(26-2)64(89)74(18)47(17)63(88)79(23)55(44(14)37-81-31-29-48(36-69)30-32-81)60(85)73-53(41(9)10)67(92)75(19)50(33-38(3)4)59(84)70-45(15)58(83)71-46(16)62(87)76(20)51(34-39(5)6)65(90)77(21)52(35-40(7)8)66(91)78(22)54(42(11)12)68(93)80(56)24/h25,27,38-57,82H,26,28-35,37H2,1-24H3,(H,70,84)(H,71,83)(H,72,86)(H,73,85)/b27-25+/t43-,44-,45+,46-,47-,49+,50+,51+,52+,53+,54+,55+,56+,57-/m1/s1
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| InChIKey |
IYDFPAWMYKBYLZ-HOXVUOHSSA-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