General Information of the Compound
| Compound ID |
CP0895158
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| Compound Name |
(S)-2-(3-Chloro-5-{1-[3-chloro-5-((S)-1,3-dicarboxy-propylcarbamoyl)-4-hydroxy-phenyl]-4-[(3S,10S,13R,17R)-17-(1,5-dimethyl-hexyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl]-but-1-enyl}-2-hydroxy-benzoylamino)-pentanedioic acid
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| Structure |
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| Formula |
C55H74Cl2N2O12
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| Molecular Weight |
1026.105
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| Canonical SMILES |
CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCC=C(c5cc(Cl)c(O)c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C
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| InChI |
InChI=1S/C55H74Cl2N2O12/c1-29(2)8-6-9-30(3)39-14-15-40-36-13-12-34-24-31(20-22-54(34,4)41(36)21-23-55(39,40)5)10-7-11-35(32-25-37(48(64)42(56)27-32)50(66)58-44(52(68)69)16-18-46(60)61)33-26-38(49(65)43(57)28-33)51(67)59-45(53(70)71)17-19-47(62)63/h11,25-31,34,36,39-41,44-45,64-65H,6-10,12-24H2,1-5H3,(H,58,66)(H,59,67)(H,60,61)(H,62,63)(H,68,69)(H,70,71)/t30?,31-,34?,36-,39+,40-,41-,44-,45-,54-,55+/m0/s1
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| InChIKey |
UIOSTHFSUZMXHV-VLLLBALPSA-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