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ScientificNameLabel
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More Details :
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| Names & Synonyms: |
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R,4R)-1,4,5-trimethylhexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate , acetic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester , [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate , [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate , acetic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R,4R)-1,4,5-trimethylhexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester
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| Smiles: |
CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@H](C(C)C)C)C)C)C1)C
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| InChi : |
InChI=1S/C30H50O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h10,19-21,24-28H,8-9,11-18H2,1-7H3/t20-,21-,24+,25+,26-,27+,28+,29+,30-/m1/s1
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| InChi Key : |
InChIKey=JOBAYBRAHVTSSW-NTUCOQBPSA-N
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| PubChem ID : |
13019955
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| Rotatable bond count : |
7
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Rule of five : |
1
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| Hydrogen bond acceptor count : |
2
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Ionization potential : |
9.194411
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| Hydrogen bond donor count : |
0
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Electric dipole moment : |
2.383
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| XLogP : |
11.766
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VDW volume : |
490.317699
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| Molecular weight : |
442.381081
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HOMO-LUMO gap : |
10.413000
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| Herb list : |
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| Refrences & Litretures: |
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