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ScientificNameLabel
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More Details :
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| Names & Synonyms: |
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate , hexanoic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester , [(8R,9S,10R,13S,14S,17R)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate , hexanoic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester
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| Smiles: |
CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)C
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| InChi : |
InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1
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| InChi Key : |
InChIKey=DOMWKUIIPQCAJU-LJHIYBGHSA-N
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| PubChem ID : |
169870
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| Rotatable bond count : |
7
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Rule of five : |
1
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| Hydrogen bond acceptor count : |
4
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Ionization potential : |
9.816790
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| Hydrogen bond donor count : |
0
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Electric dipole moment : |
1.735
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| XLogP : |
5.735
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VDW volume : |
450.737281
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| Molecular weight : |
428.29266
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HOMO-LUMO gap : |
9.780000
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| Herb list : |
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| Refrences & Litretures: |
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