General Information of the Compound
| Compound ID |
CP0418503
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| Compound Name |
(1S,3S,4R,5S,8R,9S,12R,13R,24R,25R,28S,29R,32S,33R,34S,36S,37S,40R,48R,51S)-3,34-dihydroxy-8,13,24,29,37,51-hexamethyl-17,20,41,47-tetrazanonacyclo[46.3.1.136,40.04,9.05,51.08,12.025,29.028,33.032,37]tripentacontane-16,21,42,46-tetrone
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| Formula |
C55H90N4O6
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| Molecular Weight |
903.347
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| Canonical SMILES |
C[C@@H]1CCC(=O)NCCNC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@@H](CC[C@]5(C)[C@H]4CC[C@]23C)NC(=O)CCCC(=O)N[C@@H]2CC[C@@]3(C)[C@H](C[C@H](O)[C@H]4[C@@H]5CC[C@H]1[C@@]5(C)CC[C@H]34)C2
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| InChI |
InChI=1S/C55H90N4O6/c1-32-10-16-46(62)56-26-27-57-47(63)17-11-33(2)39-13-15-41-51-43(21-25-55(39,41)6)53(4)23-19-37(29-35(53)31-45(51)61)59-49(65)9-7-8-48(64)58-36-18-22-52(3)34(28-36)30-44(60)50-40-14-12-38(32)54(40,5)24-20-42(50)52/h32-45,50-51,60-61H,7-31H2,1-6H3,(H,56,62)(H,57,63)(H,58,64)(H,59,65)/t32-,33-,34+,35+,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,50+,51+,52+,53+,54-,55-/m1/s1
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| InChIKey |
NMJDTPRSPQAZHP-NHQAJLJCSA-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