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(1R,18S,19S,20S)-19-[(1S)-1,2-dihydroxyethyl]-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-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: 155525952

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Compound Synonyms CHEMBL4457331
Topological Polar Surface Area 364.0
Hydrogen Bond Donor Count 14.0
Heavy Atom Count 61.0
Isotope Atom Count 0.0
Molecular Complexity 1550.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 20.0
Iupac Name (1R,18S,19S,20S)-19-[(1S)-1,2-dihydroxyethyl]-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-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 -5.3
Molecular Formula C38H52N2O21
Prediction Swissadme 0.0
Inchi Key SADHSPPZZKWDRM-QDBCVAFHSA-N
Fcsp3 0.7105263157894737
Logs -1.608
Rotatable Bond Count 11.0
Logd -0.842
Compound Name (1R,18S,19S,20S)-19-[(1S)-1,2-dihydroxyethyl]-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-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 872.306
Formal Charge 0.0
Monoisotopic Mass 872.306
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 872.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 20.0
Total Bond Stereocenter Count 0.0
Esol -1.3020077278688555
Inchi InChI=1S/C38H52N2O21/c41-7-19(45)23-15-6-18-24-14(13-2-1-12(5-17(13)39-24)56-36-31(52)28(49)25(46)20(8-42)57-36)3-4-40(18)34(54)16(15)11-55-35(23)61-38-33(30(51)27(48)22(10-44)59-38)60-37-32(53)29(50)26(47)21(9-43)58-37/h1-2,5,11,15,18-23,25-33,35-39,41-53H,3-4,6-10H2/t15-,18-,19-,20-,21-,22-,23+,25-,26-,27-,28+,29+,30+,31-,32-,33-,35+,36-,37+,38+/m1/s1
Smiles C1CN2[C@H](C[C@H]3[C@H]([C@@H](OC=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[C@@H](CO)O)C6=C1C7=C(N6)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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