General Information of the Compound
| Compound ID |
CP0397500
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| Compound Name |
(3S,6S,9S,12R,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-6,9,18,24-tetrakis(2-methylpropyl)-3-propan-2-yl-21,30-dipropyl-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 |
C63H113N11O12
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| Molecular Weight |
1216.662
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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(C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CCC)NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C1=O
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| InChI |
InChI=1S/C63H113N11O12/c1-24-27-30-41(14)53(76)52-57(80)67-44(28-25-2)59(82)68(17)35-50(75)69(18)46(31-36(4)5)56(79)66-45(29-26-3)60(83)70(19)47(32-37(6)7)55(78)64-42(15)54(77)65-43(16)58(81)71(20)48(33-38(8)9)61(84)72(21)49(34-39(10)11)62(85)73(22)51(40(12)13)63(86)74(52)23/h24,27,36-49,51-53,76H,25-26,28-35H2,1-23H3,(H,64,78)(H,65,77)(H,66,79)(H,67,80)/b27-24+/t41-,42?,43-,44+,45+,46-,47-,48+,49+,51+,52+,53-/m1/s1
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| InChIKey |
RXPSXDYPRNOFLI-BUOJKCARSA-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