General Information of the Compound
| Compound ID |
CP0436807
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| Compound Name |
(3S,6S,9S,12R,15S,18R,21S,24R,30S,33S)-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,21,24-pentakis(2-methylpropyl)-3-propan-2-yl-30-propyl-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 |
C64H115N11O12
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| Molecular Weight |
1230.689
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| Canonical SMILES |
CCC[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](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C1=O
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| InChI |
InChI=1S/C64H115N11O12/c1-25-27-29-42(15)54(77)53-58(81)67-45(28-26-2)60(83)69(18)35-51(76)70(19)47(31-37(5)6)57(80)68-46(30-36(3)4)61(84)71(20)48(32-38(7)8)56(79)65-43(16)55(78)66-44(17)59(82)72(21)49(33-39(9)10)62(85)73(22)50(34-40(11)12)63(86)74(23)52(41(13)14)64(87)75(53)24/h25,27,36-50,52-54,77H,26,28-35H2,1-24H3,(H,65,79)(H,66,78)(H,67,81)(H,68,80)/b27-25+/t42-,43+,44-,45+,46+,47-,48-,49+,50+,52+,53+,54-/m1/s1
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| InChIKey |
SBCFFJUDXVVUOV-WVXREOFKSA-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