alemcinal   Click here for help

GtoPdb Ligand ID: 1444

Synonyms: ABT 229 | ABT-229 | ABT229
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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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
SMILES / InChI / InChIKey
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1R,2R,3S,4S,5R,8R,9R,10S,11R)-8-ethyl-2-[(2S,3R,4S,6R)-4-(ethyl-methylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-4-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,3,5,9,11,13-hexamethyl-7,15-dioxabicyclo[10.2.1]pentadec-12-en-6-one
International Nonproprietary Names Click here for help
INN number INN
7908 alemcinal
Synonyms Click here for help
ABT 229 | ABT-229 | ABT229
Database Links Click here for help
CAS Registry No. 150785-53-8 (source: Scifinder)
ChEMBL Ligand CHEMBL300049
GtoPdb PubChem SID 135649877
PubChem CID 9918079
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