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ScientificNameLabel
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More Details :
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| Names & Synonyms: |
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,2E,4S)-4-ethyl-1,5-dimethyl-hexa-2,5-dienyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol , (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,3E,5S)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol , (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,3E,5S)-5-ethyl-6-methyl-hepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
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| Smiles: |
CC[C@H](C(=C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C
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| InChi : |
InChI=1S/C29H46O/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/h8-10,20-21,23-27,30H,2,7,11-18H2,1,3-6H3/b9-8+/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1
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| InChi Key : |
InChIKey=ZTJFINKUHDHOSM-KEJCWXRGSA-N
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| PubChem ID : |
15608667
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| Rotatable bond count : |
5
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Rule of five : |
1
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| Hydrogen bond acceptor count : |
1
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Ionization potential : |
9.258335
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| Hydrogen bond donor count : |
1
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Electric dipole moment : |
1.276
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| XLogP : |
10.369
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VDW volume : |
461.595029
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| Molecular weight : |
410.354866
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HOMO-LUMO gap : |
10.325000
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| Herb list : |
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| Refrences & Litretures: |
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