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ScientificNameLabel
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Androstane-11,17-dione,3-[(trimethylsilyl)oxy]-,17-[O-(phenylmethyl)oxime],(3alpha,5alpha)
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| PHCD compound ID : |
5106
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| Chemical Names : |
Androstane-11,17-dione,3-[(trimethylsilyl)oxy]-,17-[O-(phenylmethyl)oxime],(3alpha,5alpha)
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| Molecular Formula : |
C29H43N1O3Si1
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| Molecular Weight : |
481.301221
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More Details :
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| Names & Synonyms: |
(3R,5S,8S,9S,10S,13S,14S,17E)-17-benzyloxyimino-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one , (3R,5S,8S,9S,10S,13S,14S,17E)-10,13-dimethyl-17-phenylmethoxyimino-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one , (3R,5S,8S,9S,10S,13S,14S,17E)-10,13-dimethyl-17-phenylmethoxyimino-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one , (3R,5S,8S,9S,10S,13S,14S,17E)-17-benzyloximino-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
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| Smiles: |
O=C1C[C@]2(C)/C(=N/OCc3ccccc3)/CC[C@H]2[C@H]2[C@H]1[C@@]1(C)CC[C@H](C[C@@H]1CC2)O[Si](C)(C)C
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| InChi : |
InChI=1S/C29H43NO3Si/c1-28-16-15-22(33-34(3,4)5)17-21(28)11-12-23-24-13-14-26(29(24,2)18-25(31)27(23)28)30-32-19-20-9-7-6-8-10-20/h6-10,21-24,27H,11-19H2,1-5H3/b30-26+/t21-,22+,23-,24-,27+,28-,29-/m0/s1
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| InChi Key : |
InChIKey=TYMQXPHAFNHDNL-SOMKEMBRSA-N
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| PubChem ID : |
20845500
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| Rotatable bond count : |
5
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Rule of five : |
1
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| Hydrogen bond acceptor count : |
2
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Ionization potential : |
9.427242
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| Hydrogen bond donor count : |
0
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Electric dipole moment : |
3.078
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| XLogP : |
6.078
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VDW volume : |
497.15171
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| Molecular weight : |
481.301221
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HOMO-LUMO gap : |
9.430000
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| Herb list : |
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