General Information of the Compound
| Compound ID |
CP0480618
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| Compound Name |
(3S,6S,9S,12R,15S,18R,21R,24R,30S,33S)-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,12,15,19,25,28-octamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(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 |
C62H111N11O12
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| Molecular Weight |
1202.635
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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)NC(=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)C1=O)C(C)C
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| InChI |
InChI=1S/C62H111N11O12/c1-24-26-28-40(15)52(75)51-57(80)65-43(27-25-2)58(81)68(18)33-48(74)69(19)45(30-35(5)6)56(79)67-49(38(11)12)61(84)70(20)46(31-36(7)8)55(78)64-41(16)53(76)63-42(17)54(77)66-44(29-34(3)4)59(82)71(21)47(32-37(9)10)60(83)72(22)50(39(13)14)62(85)73(51)23/h24,26,34-47,49-52,75H,25,27-33H2,1-23H3,(H,63,76)(H,64,78)(H,65,80)(H,66,77)(H,67,79)/b26-24+/t40-,41+,42-,43+,44+,45-,46-,47+,49-,50+,51+,52-/m1/s1
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| InChIKey |
SPRAXCMVHXBDMZ-JHBCBLOHSA-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