General Information of the Compound
| Compound ID |
CP0527606
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| Compound Name |
(1R,8R,11S,12R,14S,15R,16S,19R,20S,23R,24R,35R,36R,39S,40R,43S,44R,45S,47S,48S)-14,45-dihydroxy-11,19,24,35,40,48-hexamethyl-27,32-dioxo-7-oxa-2,3,4,28,31-pentazadecacyclo[45.3.1.12,5.18,12.011,16.015,20.019,23.036,40.039,44.043,48]tripentaconta-3,5(53)-diene-29-carboxylic acid
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| Formula |
C54H85N5O7
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| Molecular Weight |
916.302
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| Canonical SMILES |
C[C@@H]1CCC(=O)NCC(NC(=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)OCc2cn(nn2)[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)C(O)=O
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| InChI |
InChI=1S/C54H85N5O7/c1-30-7-13-46(62)55-27-43(50(64)65)56-47(63)14-8-31(2)38-10-12-40-49-42(18-22-54(38,40)6)52(4)20-16-36(24-33(52)26-45(49)61)66-29-34-28-59(58-57-34)35-15-19-51(3)32(23-35)25-44(60)48-39-11-9-37(30)53(39,5)21-17-41(48)51/h28,30-33,35-45,48-49,60-61H,7-27,29H2,1-6H3,(H,55,62)(H,56,63)(H,64,65)/t30-,31-,32+,33+,35-,36-,37-,38-,39+,40+,41+,42+,43?,44+,45+,48+,49+,51+,52+,53-,54-/m1/s1
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| InChIKey |
QEABWTBVQWDRKN-DJWFLNQTSA-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