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ScientificNameLabel
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More Details :
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| Names & Synonyms: |
methyl (1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate , (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid methyl ester , methyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate , methyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate , (1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid methyl ester
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| Smiles: |
COC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C
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| InChi : |
InChI=1S/C21H30O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20-,21-/m1/s1
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| InChi Key : |
InChIKey=PGZCJOPTDHWYES-HMXCVIKNSA-N
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| PubChem ID : |
14697
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| Rotatable bond count : |
3
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Rule of five : |
1
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| Hydrogen bond acceptor count : |
2
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Ionization potential : |
8.950863
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| Hydrogen bond donor count : |
0
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Electric dipole moment : |
1.679
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| XLogP : |
5.977
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VDW volume : |
330.837378
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| Molecular weight : |
314.22458
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HOMO-LUMO gap : |
9.466000
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| Herb list : |
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| Refrences & Litretures: |
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