IUPAC name
(3aR,4R,5R,6S,6aS)-2-(dimethylamino)-3a,5,6,6a-tetrahydro-4-hydroxy-6-(hydroxymethyl)-4H-cyclopentoxazol-5-yl 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-β-D-allopyranosyl]-2-deoxy-β-D-allopyranoside
SMILES
CC(=O)N[C@@H]1[C@@H]([C@@H]([C@@H](CO)O[C@H]1O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@@H]1O)NC(=O)C)O[C@@H]1[C@@H](CO)[C@H]2[C@@H]([C@H]1O)N=C(N(C)C)O2)O)O
Compound class
Insecticide
Therapeutic area
Insecticide
Common name
allosamidin
IUPAC name
(3aR,4R,5R,6S,6aS)-2-(dimethylamino)-3a,5,6,6a-tetrahydro-4-hydroxy-6-(hydroxymethyl)-4H-cyclopentoxazol-5-yl 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-β-D-allopyranosyl]-2-deoxy-β-D-allopyranoside
SMILES
CC(=O)N[C@@H]1[C@@H]([C@@H]([C@@H](CO)O[C@H]1O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@@H]1O)NC(=O)C)O[C@@H]1[C@@H](CO)[C@H]2[C@@H]([C@H]1O)N=C(N(C)C)O2)O)O
INCHI
InChI=1S/C25H42N4O14/c1-8(33)26-14-17(36)16(35)11(6-31)39-23(14)42-22-12(7-32)40-24(15(19(22)38)27-9(2)34)41-21-10(5-30)20-13(18(21)37)28-25(43-20)29(3)4/h10-24,30-32,35-38H,5-7H2,1-4H3,(H,26,33)(H,27,34)/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19-,20-,21+,22+,23-,24-/m0/s1
FORMULA
C25H42N4O14
Common name
allosamidin
IUPAC name
(3aR,4R,5R,6S,6aS)-2-(dimethylamino)-3a,5,6,6a-tetrahydro-4-hydroxy-6-(hydroxymethyl)-4H-cyclopentoxazol-5-yl 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-β-D-allopyranosyl]-2-deoxy-β-D-allopyranoside
Molecular weight
622.619
clogP
-3.906
clogS
3.626
HBond Acceptor
18
HBond Donor
9
Total Polar Surface Area
268.54
Number of Rings
4
Rotatable Bond
10
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00015 | acetamide |
|
NC(=O)C | 0.0460 |
| FDBF00066 | N-methylmethanamine |
|
N(C)C | 0.0914 |
| FDBF03678 | (3R,4S)-tetrahydropyran-3,4-diol |
|
OC1CCOCC1O | 0.0007 |
| FDBF04585 | N-[(3S,4R)-4-hydroxyoxan-3-yl]acetamide |
|
C1[C@H]([C@H](COC1)NC(=O)C)O | 0.0003 |
| FDBF04586 | (3aR,4S,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[d][1,3]oxazol-4-ol |
|
C1[C@@H]([C@@H]2[C@H](C1)OCN2)O | 0.0003 |
