IUPAC name
(2β,3β,5β,22R)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one
SMILES
CC(C)(CC[C@H]([C@@](C)([C@H]1CC[C@]2(C3=CC(=O)[C@@H]4C[C@H]([C@H](C[C@]4(C)[C@H]3CC[C@]12C)O)O)O)O)O)O
Compound class
Insecticide
Therapeutic area
Insecticide
Common name
ecdysterone
IUPAC name
(2β,3β,5β,22R)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one
SMILES
CC(C)(CC[C@H]([C@@](C)([C@H]1CC[C@]2(C3=CC(=O)[C@@H]4C[C@H]([C@H](C[C@]4(C)[C@H]3CC[C@]12C)O)O)O)O)O)O
INCHI
InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1
FORMULA
C27H44O7
Common name
ecdysterone
IUPAC name
(2β,3β,5β,22R)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one
Molecular weight
480.634
clogP
2.434
clogS
-2.333
HBond Acceptor
7
HBond Donor
6
Total Polar Surface Area
138.45
Number of Rings
4
Rotatable Bond
5
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00042 | propan-2-ol |
|
CC(O)C | 0.0278 |
| FDBF00089 | 2-methylbutan-2-ol |
|
CCC(O)(C)C | 0.0024 |
| FDBF00091 | 2-methylpropan-2-ol |
|
CC(O)(C)C | 0.0021 |
| FDBF00094 | (2S)-propane-1,2-diol |
|
C(O)(CO)C | 0.0065 |
| FDBF04895 | (2S,3R)-butane-2,3-diol |
|
[C@H](O)([C@@H](O)C)C | 0.0003 |
| FDBF04897 | (2S,3R)-pentane-2,3-diol |
|
CC[C@@H](O)[C@@H](O)C | 0.0003 |
6 ,
1
