General Information of the Compound
| Compound ID |
CP0577981
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| Compound Name |
(1S,9E,13S,17S,20S,23S,29S,55S,60R,63S)-63-(aminomethyl)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,60-dimethyl-12-oxa-34,68-dithia-16,19,22,25,31,41,42,43,46,56,58,61,64-tridecazadecacyclo[36.19.12.13,7.116,55.136,40.141,44.146,53.013,17.025,29.047,52]tetraheptaconta-3,5,7(74),9,36(73),37,39,42,44(72),47(52),48,50,53(71)-tridecaene-18,21,24,30,57,59,62,65,70-nonone
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| Structure |
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| Formula |
C71H85FN14O12S2
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| Molecular Weight |
1409.679
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| Canonical SMILES |
COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(Cc6cn(nn6)-c6cc(CSCCNC(=O)[C@]7(C)CCCN7C2=O)cc(CSCCC(=O)N[C@@H](CN)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2cccc(C\C=C\CO4)c2)C(=O)N3)c6)c2ccc(F)cc52)[C@@H](C)O)cc1
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| InChI |
InChI=1S/C71H85FN14O12S2/c1-41-63(89)77-54-32-45-11-7-10-43(27-45)9-5-6-24-98-59-18-23-84-62(59)67(93)80-61(42(2)87)66(92)79-55(31-44-12-15-52(97-4)16-13-44)69(95)85-22-8-20-71(85,3)70(96)74-21-26-100-40-47-28-46(39-99-25-19-60(88)76-57(35-73)65(91)75-41)29-51(30-47)86-38-50(81-82-86)37-83-36-48(33-56(68(84)94)78-64(54)90)53-34-49(72)14-17-58(53)83/h5-7,10-17,27-30,34,36,38,41-42,54-57,59,61-62,87H,8-9,18-26,31-33,35,37,39-40,73H2,1-4H3,(H,74,96)(H,75,91)(H,76,88)(H,77,89)(H,78,90)(H,79,92)(H,80,93)/b6-5+/t41-,42-,54+,55+,56+,57+,59+,61+,62+,71+/m1/s1
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| InChIKey |
QVACSMXOECADHD-ONETYKQFSA-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