General Information of the Compound
| Compound ID |
CP0426071
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| Compound Name |
4-nitrooxybutyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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 |
C44H61NO9
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| Molecular Weight |
747.97
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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)\C=C\c6ccc7OCOc7c6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)OCCCCO[N+]([O-])=O
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| InChI |
InChI=1S/C44H61NO9/c1-39(2)20-22-44(38(47)50-24-8-9-25-53-45(48)49)23-21-42(6)30(31(44)27-39)12-14-35-41(5)18-17-36(40(3,4)34(41)16-19-43(35,42)7)54-37(46)15-11-29-10-13-32-33(26-29)52-28-51-32/h10-13,15,26,31,34-36H,8-9,14,16-25,27-28H2,1-7H3/b15-11+/t31-,34-,35+,36-,41-,42+,43+,44-/m0/s1
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| InChIKey |
LNEOECNXNPNGKE-SNOKGOIMSA-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