General Information of the Compound
| Compound ID |
CP0410101
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| Compound Name |
(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-[butan-2-yl(cyclopropylmethyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-6-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
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| Structure |
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| Formula |
C53H85ClN2O13
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| Molecular Weight |
993.717
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| Canonical SMILES |
CCC(C)N(CC1CC1)[C@H]1C[C@@H](C)OC(O[C@@H]2[C@@H](C)[C@H](OC3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCc4ccc(Cl)cc4)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@]2(C)OC)[C@@H]1O
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| InChI |
InChI=1S/C53H85ClN2O13/c1-15-30(4)56(28-37-17-18-37)39-25-31(5)64-49(43(39)58)68-47-33(7)44(67-41-27-51(10,62-13)46(59)35(9)65-41)34(8)48(60)66-40(16-2)53(12)45(32(6)42(57)29(3)26-52(47,11)63-14)55(50(61)69-53)24-23-36-19-21-38(54)22-20-36/h19-22,29-35,37,39-41,43-47,49,58-59H,15-18,23-28H2,1-14H3/t29-,30?,31-,32+,33+,34-,35+,39+,40-,41?,43-,44+,45-,46+,47-,49?,51-,52+,53-/m1/s1
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| InChIKey |
QJFIHIWKNRXYSU-KNPUDJCRSA-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