Compound class:
Metabolite
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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1
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Hydrogen bond donors
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1
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Rotatable bonds
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4
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Topological polar surface area
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20.23
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Molecular weight
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384.34
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XLogP
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9.66
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No. Lipinski's rules broken
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1
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SMILES / InChI / InChIKey
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Canonical SMILES
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OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCC=C(C)C)C)C)C1)C
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Isomeric SMILES
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O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC=C(C)C)C)C)C1)C
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InChI
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InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
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InChI Key
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AVSXSVCZWQODGV-DPAQBDIFSA-N
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