General Information of the Compound
| Compound ID |
CP0436735
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| Compound Name |
(3S,6S,9S,12R,15S,18S,21R,24R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,12,15,25,28-heptamethyl-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 |
C60H107N11O12
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| Molecular Weight |
1174.581
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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)NC(=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)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
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| InChI |
InChI=1S/C60H107N11O12/c1-23-25-26-38(15)50(73)49-56(79)63-41(24-2)58(81)67(18)31-46(72)68(19)44(29-34(7)8)54(77)66-47(36(11)12)55(78)64-42(27-32(3)4)52(75)61-39(16)51(74)62-40(17)57(80)69(20)45(30-35(9)10)53(76)65-43(28-33(5)6)59(82)70(21)48(37(13)14)60(83)71(49)22/h23,25,32-45,47-50,73H,24,26-31H2,1-22H3,(H,61,75)(H,62,74)(H,63,79)(H,64,78)(H,65,76)(H,66,77)/b25-23+/t38-,39+,40-,41+,42+,43+,44-,45+,47-,48+,49+,50-/m1/s1
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| InChIKey |
KSXLKLPAJGKXSH-ZSZPNOAPSA-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