General Information of the Compound
| Compound ID |
CP0409931
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| Compound Name |
(3R,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-3,4,10,16-tetramethyl-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 |
C53H86N8O11
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| Molecular Weight |
1011.316
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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](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@@H](NC1=O)C(C)C)C(C)(C)O)[C@@H](C)CC
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| InChI |
InChI=1S/C53H86N8O11/c1-17-32(9)40-46(64)56-39(30(5)6)45(63)54-36(27-29(3)4)50(68)60(16)43(53(12,13)71)52(70)72-42(33(10)18-2)51(69)59(15)41(31(7)8)47(65)55-37(28-35-23-20-19-21-24-35)49(67)58(14)34(11)48(66)61-26-22-25-38(61)44(62)57-40/h19-21,23-24,29-34,36-43,71H,17-18,22,25-28H2,1-16H3,(H,54,63)(H,55,65)(H,56,64)(H,57,62)/t32-,33-,34+,36-,37-,38-,39-,40-,41-,42+,43+/m0/s1
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| InChIKey |
DAYPZACBUSYCEQ-GSHCQLSTSA-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