General Information of the Compound
| Compound ID |
CP0418501
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| Compound Name |
2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[[5-[[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
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| Formula |
C57H96N4O12S2
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| Molecular Weight |
1093.545
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| Canonical SMILES |
C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)NC(=O)CCCC(=O)N[C@@H]1CC[C@@]2(C)[C@H](C[C@H](O)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)CC[C@H]23)C1
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| InChI |
InChI=1S/C57H96N4O12S2/c1-34(10-16-48(64)58-26-28-74(68,69)70)40-12-14-42-52-44(20-24-56(40,42)5)54(3)22-18-38(30-36(54)32-46(52)62)60-50(66)8-7-9-51(67)61-39-19-23-55(4)37(31-39)33-47(63)53-43-15-13-41(57(43,6)25-21-45(53)55)35(2)11-17-49(65)59-27-29-75(71,72)73/h34-47,52-53,62-63H,7-33H2,1-6H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H,68,69,70)(H,71,72,73)/t34-,35-,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47+,52+,53+,54+,55+,56-,57-/m1/s1
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| InChIKey |
HMRCFYLIRXYMLL-DUSUIUHSSA-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