General Information of the Compound
| Compound ID |
CP0403772
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| Compound Name |
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-24-[(2S)-2-methylbutyl]-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
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| Structure |
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| Formula |
C63H113N11O12
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| Molecular Weight |
1216.662
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| Canonical SMILES |
CC[C@H](C)C[C@@H]1N(C)C(=O)CN(C)C(=O)[C@H](CC)NC(=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](NC1=O)C(C)C
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| InChI |
InChI=1S/C63H113N11O12/c1-25-28-29-41(15)53(76)52-57(80)66-44(27-3)59(82)68(18)34-49(75)69(19)46(33-40(14)26-2)56(79)67-50(38(10)11)62(85)70(20)45(30-35(4)5)55(78)64-42(16)54(77)65-43(17)58(81)71(21)47(31-36(6)7)60(83)72(22)48(32-37(8)9)61(84)73(23)51(39(12)13)63(86)74(52)24/h25,28,35-48,50-53,76H,26-27,29-34H2,1-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b28-25+/t40-,41+,42-,43+,44-,45-,46-,47-,48-,50-,51-,52-,53+/m0/s1
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| InChIKey |
WVOQFNOZCJSUSJ-JETILXCKSA-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
Protein ID: PT01409, Peptidyl-prolyl cis-trans isomerase A
Protein ID: PT00005, Reverse transcriptase/RNaseH