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Lecanindole B

PubChem CID: 44605898

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Compound Synonyms Lecanindole B, CHEMBL1087512, (1S,12S,15S,20R)-15-hydroxy-1,16,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-one, (1S,12S,15S,20R)-15-hydroxy-1,16,16,20-tetramethyl-3-azapentacyclo(10.8.0.02,10.04,9.015,20)icosa-2(10),4,6,8-tetraen-17-one, CHEBI:211646, BDBM50312005
Topological Polar Surface Area 53.1
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 644.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id P06401, P10275, P08235, P03372, Q92731
Iupac Name (1S,12S,15S,20R)-15-hydroxy-1,16,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-one
Prediction Hob 1.0
Target Id NPT542
Xlogp 4.1
Molecular Formula C23H29NO2
Prediction Swissadme 0.0
Inchi Key JQTRPSHLFTZYHC-SESVXGAZSA-N
Fcsp3 0.6086956521739131
Logs -4.227
Rotatable Bond Count 0.0
Logd 2.9
Compound Name Lecanindole B
Prediction Hob Swissadme 0.0
Exact Mass 351.22
Formal Charge 0.0
Monoisotopic Mass 351.22
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 351.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -4.833191846153846
Inchi InChI=1S/C23H29NO2/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/h5-8,14,24,26H,9-13H2,1-4H3/t14-,21+,22+,23+/m0/s1
Smiles C[C@]12CCC(=O)C([C@@]1(CC[C@@H]3[C@@]2(C4=C(C3)C5=CC=CC=C5N4)C)O)(C)C
Nring 5.0
Defined Bond Stereocenter Count 0.0