General Information of the Compound
| Compound ID |
CP0402978
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| Compound Name |
4-nitrooxybutyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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 |
C38H59NO9
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| Molecular Weight |
673.888
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| Canonical SMILES |
CC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)CC[C@@]3(CC[C@@]12C)C(=O)OCCCCO[N+]([O-])=O)OC(C)=O
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| InChI |
InChI=1S/C38H59NO9/c1-25(40)46-24-35(6)29-13-16-37(8)30(34(29,5)15-14-31(35)48-26(2)41)12-11-27-28-23-33(3,4)17-19-38(28,20-18-36(27,37)7)32(42)45-21-9-10-22-47-39(43)44/h11,28-31H,9-10,12-24H2,1-8H3/t28-,29+,30+,31-,34-,35-,36+,37+,38-/m0/s1
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| InChIKey |
HBSYDVIQZRPYNU-ISMKCZDJSA-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