Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| April 9th, 2009 |
34 |
No
|
Other Names:
((2-(Diethylamino)ethyl)thio)acetic acid 8-ester with (3aS,4R,5S,6S,8R,9R,9aR,10R)-octahydro-5,8-dihydroxy-4,6,9,10)-tetramethyl-6-vinyl-3a,9-propano-3aH-cyclopentacycloocten-1(4H)-one; ((2-(Diethylamino)ethyl)thio)acetic acid 8-ester with (3aS,4R,5S,6S,8
MFCD01672098
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SMILES
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Physical Representations
|
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
|
Ref
Reference (pH 7)
|
4.74 |
13 |
-45.61 |
2 |
5 |
1 |
68 |
494.762 |
10 |
↓
|
|
Hi
High (pH 8-9.5)
|
4.74 |
10.9 |
-13.76 |
1 |
5 |
0 |
67 |
493.754 |
10 |
↓
|
Vendor Notes
| Note Type |
Comments |
Provided By |
| PUBCHEM_PATENT_ID |
EP0203382A2; EP0203382B1; EP0210513A1; EP0213692A2; EP0221493A2; EP0221493B1; EP0313846A2; EP0316163A2; EP0316163B1; EP0335704A2; EP0335704B1; EP0348947A2; EP0348947B1; EP0399545B1; EP0585514B1; EP0597167A1; EP0597167B1; EP0597852A1; EP0597852B1; EP064930 |
IBM Patent Data |
No pre-computed analogs available. Try a structural similarity search.
