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ScientificNameLabel
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6,7,8,9,10,14-hexadehydro-4,5-epoxy-3,6-dimethoxy-l7-methylthebinan
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| PHCD compound ID : |
3561
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| Chemical Names : |
6,7,8,9,10,14-hexadehydro-4,5-epoxy-3,6-dimethoxy-l7-methylthebinan
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| Molecular Formula : |
C19H19N1O3
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| Molecular Weight : |
309.136493
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More Details :
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| Names & Synonyms: |
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| Smiles: |
COC1=CC=C2[C@@]34[C@]1(Oc1c4c(C=C2)ccc1OC)N(C)CC3
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| InChi : |
InChI=1S/C19H19NO3/c1-20-11-10-18-13-6-4-12-5-8-14(21-2)17(16(12)18)23-19(18,20)15(22-3)9-7-13/h4-9H,10-11H2,1-3H3/t18-,19-/m0/s1
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| InChi Key : |
InChIKey=FCAUJOXYYGMSQP-OALUTQOASA-N
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| PubChem ID : |
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| Rotatable bond count : |
2
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Rule of five : |
0
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| Hydrogen bond acceptor count : |
4
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Ionization potential : |
7.932076
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| Hydrogen bond donor count : |
0
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Electric dipole moment : |
2.045
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| XLogP : |
1.816
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VDW volume : |
286.046561
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| Molecular weight : |
309.136493
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HOMO-LUMO gap : |
7.550000
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| Herb list : |
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