General Information of the Compound
| Compound ID |
CP0480685
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| Compound Name |
(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-[bis(cyclopropylmethyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-[2-(3-chloro-4-fluorophenyl)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 |
C53H82ClFN2O13
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| Molecular Weight |
1009.691
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| Canonical SMILES |
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@@H]([C@H]2O)N(CC2CC2)CC2CC2)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(F)c(Cl)c3)C(=O)O[C@]12C)OC
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| InChI |
InChI=1S/C53H82ClFN2O13/c1-13-40-53(10)45(57(50(62)70-53)21-20-34-18-19-38(55)37(54)23-34)30(4)42(58)28(2)24-52(9,64-12)47(69-49-43(59)39(22-29(3)65-49)56(26-35-14-15-35)27-36-16-17-36)31(5)44(32(6)48(61)67-40)68-41-25-51(8,63-11)46(60)33(7)66-41/h18-19,23,28-33,35-36,39-41,43-47,49,59-60H,13-17,20-22,24-27H2,1-12H3/t28-,29-,30+,31+,32-,33+,39+,40-,41?,43-,44+,45-,46+,47-,49?,51-,52+,53-/m1/s1
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| InChIKey |
MHGFAAZXCSMVBD-BGDSLNCBSA-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