General Information of the Compound
| Compound ID |
CP0475613
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| Compound Name |
3-[(3S,6S,9S,12R,15S,19R,23S,26S,29S)-3,6-dibenzyl-12,26-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,24-tetramethyl-2,5,8,11,14,17,20,22,25,28-decaoxo-9,23-di(propan-2-yl)-13-oxa-1,4,7,10,16,18,21,24,27-nonazabicyclo[27.3.0]dotriacontan-19-yl]propanoic acid
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| Structure |
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| Formula |
C60H89N9O14
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| Molecular Weight |
1160.421
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@@H](N(C)C(=O)N[C@H](CCC(O)=O)C(=O)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/C60H89N9O14/c1-15-36(7)45-56(78)66(12)47(35(5)6)53(75)64-50(72)40(29-30-44(70)71)62-59(81)68(14)49(60(9,10)82)58(80)83-48(37(8)16-2)57(79)67(13)46(34(3)4)52(74)61-41(32-38-24-19-17-20-25-38)54(76)65(11)43(33-39-26-21-18-22-27-39)55(77)69-31-23-28-42(69)51(73)63-45/h17-22,24-27,34-37,40-43,45-49,82H,15-16,23,28-33H2,1-14H3,(H,61,74)(H,62,81)(H,63,73)(H,70,71)(H,64,72,75)/t36-,37-,40+,41-,42-,43-,45-,46-,47-,48+,49+/m0/s1
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| InChIKey |
YYXBPQJVIURWFM-XTINZZESSA-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