General Information of the Compound
| Compound ID |
CP0053688
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| Compound Name |
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-24-[(2R)-1-(3,3-difluoropyrrolidin-1-yl)propan-2-yl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(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 |
C66H116F2N12O12
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| Molecular Weight |
1307.722
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| Canonical SMILES |
CC[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](NC(=O)[C@H]([C@H](C)CN2CCC(F)(F)C2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
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| InChI |
InChI=1S/C66H116F2N12O12/c1-25-27-28-41(13)54(81)53-58(85)71-46(26-2)61(88)73(18)45(17)60(87)78(23)52(42(14)34-80-30-29-66(67,68)35-80)57(84)72-50(39(9)10)64(91)74(19)47(31-36(3)4)56(83)69-43(15)55(82)70-44(16)59(86)75(20)48(32-37(5)6)62(89)76(21)49(33-38(7)8)63(90)77(22)51(40(11)12)65(92)79(53)24/h25,27,36-54,81H,26,28-35H2,1-24H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b27-25+/t41-,42-,43+,44-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54-/m1/s1
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| InChIKey |
GXYKQROUIHVBLB-DBMJAXCJSA-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