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ScientificNameLabel
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More Details :
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| Names & Synonyms: |
(3S,5S,9R,10S,13R,14R,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hex-5-enyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol , (3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol , (3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methyl-hept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
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| Smiles: |
CC[C@@H](C(=C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C
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| InChi : |
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,20-23,25-27,30H,2,7-10,12-18H2,1,3-6H3/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1
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| InChi Key : |
InChIKey=CMQUSRGUOMCHOZ-UZSYLJJSSA-N
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| PubChem ID : |
6321372
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| Rotatable bond count : |
6
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Rule of five : |
1
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| Hydrogen bond acceptor count : |
1
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Ionization potential : |
9.099256
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| Hydrogen bond donor count : |
1
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Electric dipole moment : |
1.906
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| XLogP : |
10.969
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VDW volume : |
464.231487
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| Molecular weight : |
412.370516
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HOMO-LUMO gap : |
10.394000
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| Herb list : |
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| Refrences & Litretures: |
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