General Information of the Compound
| Compound ID |
CP0530037
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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-prop-2-enoyloxy-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 |
C37H57NO7
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| Molecular Weight |
627.863
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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)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)OCCCCO[N+]([O-])=O
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| InChI |
InChI=1S/C37H57NO7/c1-9-30(39)45-29-15-16-34(6)27(33(29,4)5)14-17-36(8)28(34)13-12-25-26-24-32(2,3)18-20-37(26,21-19-35(25,36)7)31(40)43-22-10-11-23-44-38(41)42/h9,12,26-29H,1,10-11,13-24H2,2-8H3/t26-,27-,28+,29-,34-,35+,36+,37-/m0/s1
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| InChIKey |
INLLKUVHHSNSIZ-RRLKWQEHSA-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