Synonyms: ABT 229 | ABT-229 | ABT229
|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
11
|
Hydrogen bond donors
|
2
|
Rotatable bonds
|
8
|
Topological polar surface area
|
125.38
|
Molecular weight
|
697.48
|
XLogP
|
3.96
|
No. Lipinski's rules broken
|
1
|
Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
|
SMILES / InChI / InChIKey
|
|
Canonical SMILES
|
CCN(C1CC(C)OC(C1O)OC1C(C)C(OC2OC(C)CC(C2)(C)OC)C(C)C(=O)OC(C(C(C(C2=C(CC1(C)O2)C)C)O)C)CC)C
|
Isomeric SMILES
|
CCN([C@H]1C[C@@H](C)O[C@H]([C@@H]1O)O[C@@H]1[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)C[C@](C2)(C)OC)[C@@H](C)C(=O)O[C@@H]([C@@H]([C@@H]([C@H](C2=C(C[C@@]1(C)O2)C)C)O)C)CC)C
|
InChI
|
InChI=1S/C38H67NO10/c1-14-28-23(6)30(40)24(7)32-20(3)17-38(11,49-32)34(48-36-31(41)27(39(12)15-2)16-21(4)45-36)25(8)33(26(9)35(42)46-28)47-29-19-37(10,43-13)18-22(5)44-29/h21-31,33-34,36,40-41H,14-19H2,1-13H3/t21-,22+,23+,24-,25+,26-,27+,28-,29+,30+,31-,33+,34-,36+,37+,38-/m1/s1
|
InChI Key
|
IWTSXJNGTTXMFK-KTQUSEMZSA-N
|
Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
|
|