General Information of the Compound
| Compound ID |
CP0529862
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| Compound Name |
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-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)-27-(2-piperidin-1-ylethylsulfanyl)-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 |
C69H124N12O12S
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| Molecular Weight |
1345.89
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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](SCCN2CCCCC2)N(C)C1=O)C(C)C
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| InChI |
InChI=1S/C69H124N12O12S/c1-25-27-31-46(15)57(82)56-61(86)72-49(26-2)63(88)80(24)69(94-35-34-81-32-29-28-30-33-81)68(93)75(19)51(37-41(5)6)60(85)73-54(44(11)12)66(91)74(18)50(36-40(3)4)59(84)70-47(16)58(83)71-48(17)62(87)76(20)52(38-42(7)8)64(89)77(21)53(39-43(9)10)65(90)78(22)55(45(13)14)67(92)79(56)23/h25,27,40-57,69,82H,26,28-39H2,1-24H3,(H,70,84)(H,71,83)(H,72,86)(H,73,85)/b27-25+/t46-,47+,48-,49+,50+,51+,52+,53+,54+,55+,56+,57-,69-/m1/s1
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| InChIKey |
BBMSVWIHGBXKOG-CKJSVCRDSA-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