General Information of the Compound
| Compound ID |
CP0535515
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| Compound Name |
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-27-(2-hydroxyethylsulfanyl)-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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 |
C64H115N11O13S
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| Molecular Weight |
1278.755
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| Canonical SMILES |
CC[C@@H]1NC(=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](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](SCCO)N(C)C1=O)C(C)C
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| InChI |
InChI=1S/C64H115N11O13S/c1-25-27-28-41(15)52(77)51-56(81)67-44(26-2)58(83)75(24)64(89-30-29-76)63(88)70(19)46(32-36(5)6)55(80)68-49(39(11)12)61(86)69(18)45(31-35(3)4)54(79)65-42(16)53(78)66-43(17)57(82)71(20)47(33-37(7)8)59(84)72(21)48(34-38(9)10)60(85)73(22)50(40(13)14)62(87)74(51)23/h25,27,35-52,64,76-77H,26,28-34H2,1-24H3,(H,65,79)(H,66,78)(H,67,81)(H,68,80)/b27-25+/t41-,42+,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-,64-/m1/s1
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| InChIKey |
LIFRUTHXRYPBGV-HJWUMUHSSA-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