Abbreviated name: 7α-NH2-GB
Compound class:
Natural product
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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11
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Hydrogen bond donors
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4
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Rotatable bonds
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1
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Topological polar surface area
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174.84
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Molecular weight
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439.15
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XLogP
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-1.16
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No. Lipinski's rules broken
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1
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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O=C1OC2C(C1C)(O)C13C4(C2O)C(OC3=O)C(C(C24C(O1)OC(=O)C2O)C(C)(C)C)N
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Isomeric SMILES
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O=C1O[C@@H]2[C@@](C1C)(O)[C@]13C4(C2O)C(OC3=O)[C@H](C(C24C(O1)OC(=O)[C@@H]2O)C(C)(C)C)N
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InChI
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InChI=1S/C20H25NO10/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,22-23,27H,21H2,1-4H3/t5?,6-,7?,8?,9-,10?,11-,15?,17?,18?,19+,20-/m0/s1
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InChI Key
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OONDPNQTNMFTRA-AQPRMESZSA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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