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ScientificNameLabel
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More Details :
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| Names & Synonyms: |
(8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one , (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one , (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methyl-heptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
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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]1[C@H]2C(=O)C=C2[C@]1(C)CCC=C2)C
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| InChi : |
InChI=1S/C29H46O/c1-7-21(19(2)3)12-11-20(4)23-13-14-24-27-25(15-17-29(23,24)6)28(5)16-9-8-10-22(28)18-26(27)30/h8,10,18-21,23-25,27H,7,9,11-17H2,1-6H3/t20-,21-,23-,24+,25+,27+,28+,29-/m1/s1
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| InChi Key : |
InChIKey=LCFUUGFUQQAYMY-CJAQKTMASA-N
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| PubChem ID : |
12444466
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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 : |
9.403692
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| Hydrogen bond donor count : |
0
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Electric dipole moment : |
4.902
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| XLogP : |
11.259
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VDW volume : |
461.595029
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| Molecular weight : |
410.354866
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HOMO-LUMO gap : |
8.957000
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| Herb list : |
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| Refrences & Litretures: |
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