General Information of the Compound
| Compound ID |
CP0431378
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| Compound Name |
24-[({4-[4-({2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}methyl)phenoxy]butyl}carbamoyl)methyl]-5,5,27,27-tetramethyl-16-oxa-12,20-diazaheptacyclo[15.11.0.0^{3,15}.0^{4,12}.0^{6,11}.0^{20,28}.0^{21,26}]octacosa-1(28),2,4(12),6(11),7,9,21(26),22,24-nonaen-12-ylium-8-sulfonate
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| Structure |
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| Formula |
C54H60ClN3O11S
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| Molecular Weight |
994.604
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| Canonical SMILES |
CC1(C)C2=C3C=C4C(CC[N+]5=C4C(C)(C)c4cc(ccc54)S([O-])(=O)=O)OC3CCN2c2ccc(CC(=O)NCCCCOc3ccc(Cc4cc(ccc4Cl)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc12
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| InChI |
InChI=1S/C54H60ClN3O11S/c1-53(2)38-24-31(9-15-41(38)57-20-17-43-36(51(53)57)28-37-44(68-43)18-21-58-42-16-13-35(70(64,65)66)27-39(42)54(3,4)52(37)58)25-46(60)56-19-5-6-22-67-34-11-7-30(8-12-34)23-33-26-32(10-14-40(33)55)50-49(63)48(62)47(61)45(29-59)69-50/h7-16,24,26-28,43-45,47-50,59,61-63H,5-6,17-23,25,29H2,1-4H3,(H-,56,60,64,65,66)/t43?,44?,45-,47-,48+,49-,50+/m1/s1
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| InChIKey |
DJFXSFFMLANJKI-QMHAEFADSA-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