General Information of the Compound
| Compound ID |
CP0394178
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| Compound Name |
(3R,6S,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)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 |
C54H88N8O12
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| Molecular Weight |
1041.342
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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(O)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/C54H88N8O12/c1-18-32(9)40-51(70)59(15)41(30(5)6)46(65)55-37(27-29(3)4)50(69)61(17)44(54(12,13)73)53(72)74-43(33(10)19-2)52(71)60(16)42(31(7)8)47(66)56-38(28-35-22-24-36(63)25-23-35)49(68)58(14)34(11)48(67)62-26-20-21-39(62)45(64)57-40/h22-25,29-34,37-44,63,73H,18-21,26-28H2,1-17H3,(H,55,65)(H,56,66)(H,57,64)/t32-,33-,34+,37-,38-,39-,40-,41-,42-,43+,44+/m0/s1
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| InChIKey |
HVKRDVWLTZLNHZ-MIJUZMFWSA-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