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Lecanindole D

PubChem CID: 44605900

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Compound Synonyms Lecanindole D, CHEMBL1076438, (1S,12S,15S,17R,20R)-1,16,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-15,17-diol, (1S,12S,15S,17R,20R)-1,16,16,20-tetramethyl-3-azapentacyclo(10.8.0.02,10.04,9.015,20)icosa-2(10),4,6,8-tetraene-15,17-diol, CHEBI:222522, BDBM50312006
Topological Polar Surface Area 56.3
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 605.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id P06401, P10275, P04150, P08235, P03372, Q92731
Iupac Name (1S,12S,15S,17R,20R)-1,16,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-15,17-diol
Prediction Hob 1.0
Target Id NPT542
Xlogp 4.4
Molecular Formula C23H31NO2
Prediction Swissadme 0.0
Inchi Key QJRNEHJGTLWRJJ-BVYMYZFFSA-N
Fcsp3 0.6521739130434783
Logs -4.499
Rotatable Bond Count 0.0
Logd 3.201
Compound Name Lecanindole D
Prediction Hob Swissadme 0.0
Exact Mass 353.235
Formal Charge 0.0
Monoisotopic Mass 353.235
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 353.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -5.040991046153846
Inchi InChI=1S/C23H31NO2/c1-20(2)18(25)10-11-21(3)22(4)14(9-12-23(20,21)26)13-16-15-7-5-6-8-17(15)24-19(16)22/h5-8,14,18,24-26H,9-13H2,1-4H3/t14-,18+,21+,22+,23+/m0/s1
Smiles C[C@]12CC[C@H](C([C@@]1(CC[C@@H]3[C@@]2(C4=C(C3)C5=CC=CC=C5N4)C)O)(C)C)O
Nring 5.0
Defined Bond Stereocenter Count 0.0