General Information of the Compound
| Compound ID |
CP0849647
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| Compound Name |
(3R,6R,7S,8E,10S,11S,12E,14E,16S,18R,19R,20R,21S)-3,6,21-trihydroxy-6,10,12,16,20-pentamethyl-7-{N-[(5S)-6-{N-methyl-N-[2-(N-methyl-N-{5-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]amino}-6-oxo-5-(N-{4-[3-(trifluoromethyl)-3H-diaziren-3-yl]benzoyl}amino)hexyl]carbamoyloxy}-18,19-epoxytricosa-8,12,14-triene-11-olide
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| Structure |
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| Formula |
C58H87F3N8O12S
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| Molecular Weight |
1177.439
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| Canonical SMILES |
CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)NCCCC[C@H](NC(=O)c2ccc(C3(C(F)(F)F)N=N3)cc2)C(=O)N(C)CCN(C)C(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)CC[C@@H]1C
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| InChI |
InChI=1S/C58H87F3N8O12S/c1-9-43(71)37(5)51-44(79-51)31-34(2)15-14-16-35(3)50-36(4)20-25-46(56(6,78)27-26-40(70)32-48(73)81-50)80-55(77)62-28-13-12-17-41(63-52(74)38-21-23-39(24-22-38)57(66-67-57)58(59,60)61)53(75)69(8)30-29-68(7)47(72)19-11-10-18-45-49-42(33-82-45)64-54(76)65-49/h14-16,21-24,34,36-37,40-46,49-51,70-71,78H,9-13,17-20,25-33H2,1-8H3,(H,62,77)(H,63,74)(H2,64,65,76)/b15-14+,35-16+/t34-,36+,37-,40-,41+,42-,43+,44-,45-,46+,49-,50-,51-,56-/m1/s1
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| InChIKey |
VFRRNIZSHOFSHA-UHLJOFGKSA-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