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(1R,18S,19R,20S)-18-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-19-ethenyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15-pentaen-14-one

PubChem CID: 155558081

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Compound Synonyms CHEMBL4559248
Topological Polar Surface Area 323.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 59.0
Isotope Atom Count 0.0
Molecular Complexity 1530.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 19.0
Iupac Name (1R,18S,19R,20S)-18-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-19-ethenyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15-pentaen-14-one
Prediction Hob 0.0
Xlogp -3.3
Molecular Formula C38H50N2O19
Prediction Swissadme 0.0
Inchi Key LJFRMWFHNJYPLR-UBELZOLDSA-N
Fcsp3 0.6578947368421053
Logs -2.087
Rotatable Bond Count 10.0
Logd -0.426
Compound Name (1R,18S,19R,20S)-18-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-19-ethenyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15-pentaen-14-one
Prediction Hob Swissadme 0.0
Exact Mass 838.301
Formal Charge 0.0
Monoisotopic Mass 838.301
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 838.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 19.0
Total Bond Stereocenter Count 0.0
Esol -2.3893219559322065
Inchi InChI=1S/C38H50N2O19/c1-2-14-17-8-20-24-16(15-4-3-13(7-19(15)39-24)54-36-31(50)28(47)25(44)21(9-41)55-36)5-6-40(20)34(52)18(17)12-53-35(14)59-38-33(30(49)27(46)23(11-43)57-38)58-37-32(51)29(48)26(45)22(10-42)56-37/h2-4,7,12,14,17,20-23,25-33,35-39,41-51H,1,5-6,8-11H2/t14-,17+,20-,21-,22-,23-,25-,26-,27-,28+,29+,30+,31-,32-,33-,35+,36-,37+,38+/m1/s1
Smiles C=C[C@@H]1[C@@H]2C[C@@H]3C4=C(CCN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C7=C(N4)C=C(C=C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
Nring 8.0
Defined Bond Stereocenter Count 0.0

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