General Information of the Compound
| Compound ID |
CP0430233
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| Compound Name |
(3S,6S,9R,12S,15R,21S,24S,27S,30S,33S)-12-[(2S)-butan-2-yl]-3-hydroxy-21-[(1R)-1-hydroxyethyl]-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,6,10,16,19,25,28-heptamethyl-9,15,30,33-tetrakis(2-methylpropyl)-3,27-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 |
C64H115N11O14
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| Molecular Weight |
1262.687
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](NC(=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@](O)(NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C1=O)C(C)C)[C@@H](C)O
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| InChI |
InChI=1S/C64H115N11O14/c1-25-27-28-41(16)53(78)52-58(83)68-50(43(18)76)60(85)70(19)33-48(77)71(20)45(30-35(5)6)57(82)67-49(40(15)26-2)61(86)72(21)46(31-36(7)8)55(80)65-42(17)54(79)69-64(89,39(13)14)63(88)73(22)47(32-37(9)10)56(81)66-44(29-34(3)4)59(84)74(23)51(38(11)12)62(87)75(52)24/h25,27,34-47,49-53,76,78,89H,26,28-33H2,1-24H3,(H,65,80)(H,66,81)(H,67,82)(H,68,83)(H,69,79)/b27-25+/t40-,41+,42-,43+,44-,45+,46+,47-,49-,50-,51-,52-,53+,64-/m0/s1
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| InChIKey |
XSIQEPCWFLJMJV-NMXROHBYSA-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