General Information of the Compound
| Compound ID |
CP0403760
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| Compound Name |
(3S,6S,9S,12R,15S,18S,24S,27S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16-trimethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13,22-dioxa-1,4,7,10,16,19,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
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| Structure |
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| Formula |
C59H89N7O12
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| Molecular Weight |
1088.398
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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)[C@H](CC(C)C)NC(=O)C(OC1=O)C(C)C)C(C)(C)O)[C@@H](C)CC
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| InChI |
InChI=1S/C59H89N7O12/c1-16-37(9)45-57(74)77-47(36(7)8)52(69)61-41(31-34(3)4)54(71)65(15)49(59(11,12)76)58(75)78-48(38(10)17-2)56(73)64(14)46(35(5)6)51(68)60-42(32-39-25-20-18-21-26-39)53(70)63(13)44(33-40-27-22-19-23-28-40)55(72)66-30-24-29-43(66)50(67)62-45/h18-23,25-28,34-38,41-49,76H,16-17,24,29-33H2,1-15H3,(H,60,68)(H,61,69)(H,62,67)/t37-,38-,41-,42-,43-,44-,45-,46-,47?,48+,49+/m0/s1
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| InChIKey |
NBMYNKIXYQMJCL-NDXMGTNASA-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