General Information of the Compound
| Compound ID |
CP0454670
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| Compound Name |
(3S,6S,9R,12S,15R,18R,21R,27S,33S)-30-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,9,12,16,22,25-octamethyl-3,6,15,21-tetrakis(2-methylpropyl)-18,27,33-tri(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 |
C62H111N11O12
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| Molecular Weight |
1202.635
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| Canonical SMILES |
C\C=C\C[C@@H](C)[C@@H](O)C1NC(=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)CN(C)C(=O)[C@@H](NC1=O)C(C)C)C(C)C
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| InChI |
InChI=1S/C62H111N11O12/c1-25-26-27-40(16)52(75)50-56(79)66-48(37(10)11)61(84)68(19)32-47(74)69(20)43(28-33(2)3)55(78)65-49(38(12)13)62(85)70(21)44(29-34(4)5)54(77)63-41(17)53(76)64-42(18)58(81)71(22)45(30-35(6)7)59(82)72(23)46(31-36(8)9)60(83)73(24)51(39(14)15)57(80)67-50/h25-26,33-46,48-52,75H,27-32H2,1-24H3,(H,63,77)(H,64,76)(H,65,78)(H,66,79)(H,67,80)/b26-25+/t40-,41+,42-,43-,44-,45+,46+,48+,49-,50?,51+,52-/m1/s1
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| InChIKey |
WRWNSMAXKRRZGB-PQTSBPMESA-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: PT01546, ATP-dependent translocase ABCB1
Protein ID: PT02015, fMet-Leu-Phe receptor