General Information of the Compound
| Compound ID |
CP0527605
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| Compound Name |
2-[[(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-carbonyl]amino]ethanesulfonic acid
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| Formula |
C56H90N6O9S
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| Molecular Weight |
1023.436
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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)NCCS(O)(=O)=O
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| InChI |
InChI=1S/C56H90N6O9S/c1-32-7-13-48(65)58-29-45(52(67)57-23-24-72(68,69)70)59-49(66)14-8-33(2)40-10-12-42-51-44(18-22-56(40,42)6)54(4)20-16-38(26-35(54)28-47(51)64)71-31-36-30-62(61-60-36)37-15-19-53(3)34(25-37)27-46(63)50-41-11-9-39(32)55(41,5)21-17-43(50)53/h30,32-35,37-47,50-51,63-64H,7-29,31H2,1-6H3,(H,57,67)(H,58,65)(H,59,66)(H,68,69,70)/t32-,33-,34+,35+,37-,38-,39-,40-,41+,42+,43+,44+,45?,46+,47+,50+,51+,53+,54+,55-,56-/m1/s1
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| InChIKey |
IWGYCQIGEMTISK-KKDXBGNISA-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