General Information of the Compound
| Compound ID |
CP0402981
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| Compound Name |
4-nitrooxybutyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(4-nitrobenzoyl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
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| Structure |
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| Formula |
C41H58N2O9
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| Molecular Weight |
722.92
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| Canonical SMILES |
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccc(cc6)[N+]([O-])=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)OCCCCO[N+]([O-])=O
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| InChI |
InChI=1S/C41H58N2O9/c1-36(2)20-22-41(35(45)50-24-8-9-25-51-43(48)49)23-21-39(6)29(30(41)26-36)14-15-32-38(5)18-17-33(37(3,4)31(38)16-19-40(32,39)7)52-34(44)27-10-12-28(13-11-27)42(46)47/h10-14,30-33H,8-9,15-26H2,1-7H3/t30-,31-,32+,33-,38-,39+,40+,41-/m0/s1
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| InChIKey |
STBAMGQOJKDTGE-DRSVJKCWSA-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