General Information of the Compound
| Compound ID |
CP0531180
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| Compound Name |
2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-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]-7-hydroxy-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 |
C50H84N2O8S
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| Molecular Weight |
873.295
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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)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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| InChI |
InChI=1S/C50H84N2O8S/c1-29(7-13-43(56)51-23-24-61(58,59)60)35-9-11-37-45-39(17-21-49(35,37)5)47(3)19-15-33(25-31(47)27-41(45)54)52-44(57)14-8-30(2)36-10-12-38-46-40(18-22-50(36,38)6)48(4)20-16-34(53)26-32(48)28-42(46)55/h29-42,45-46,53-55H,7-28H2,1-6H3,(H,51,56)(H,52,57)(H,58,59,60)/t29-,30-,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,45+,46+,47+,48+,49-,50-/m1/s1
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| InChIKey |
GNFREIILYPOKRO-PBQTULMZSA-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