General Information of the Compound
| Compound ID |
CP0430545
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| Compound Name |
(3S,6S,9S,12R,15S,18R,21R,24R,30S,33S)-12-(4-aminobutyl)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhept-4-enyl]-1,4,7,10,15,19,25,28-octamethyl-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 |
C66H120N12O12
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| Molecular Weight |
1273.758
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| Canonical SMILES |
CC\C=C\C[C@@H](C)[C@@H](O)[C@@H]1N(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](CCCCN)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)C(=O)[C@H](CC)NC1=O)C(C)C
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| InChI |
InChI=1S/C66H120N12O12/c1-24-26-27-30-44(15)56(80)55-60(84)69-46(25-2)61(85)72(17)37-52(79)73(18)48(33-38(3)4)59(83)71-53(42(11)12)65(89)74(19)49(34-39(5)6)58(82)68-45(16)57(81)70-47(31-28-29-32-67)62(86)75(20)50(35-40(7)8)63(87)76(21)51(36-41(9)10)64(88)77(22)54(43(13)14)66(90)78(55)23/h26-27,38-51,53-56,80H,24-25,28-37,67H2,1-23H3,(H,68,82)(H,69,84)(H,70,81)(H,71,83)/b27-26+/t44-,45+,46+,47-,48-,49-,50+,51+,53-,54+,55+,56-/m1/s1
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| InChIKey |
AYVHYWIWAWDDDT-JDHQUYPXSA-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