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methyl (1S,15R,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

PubChem CID: 53486464

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Topological Polar Surface Area 109.0
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 42.0
Isotope Atom Count 0.0
Molecular Complexity 953.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name methyl (1S,15R,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Prediction Hob 1.0
Xlogp 4.1
Molecular Formula C32H38N2O8
Prediction Swissadme 0.0
Inchi Key CVBMAZKKCSYWQR-GASKJRDUSA-N
Fcsp3 0.5
Logs -5.182
Rotatable Bond Count 9.0
Logd 3.513
Compound Name methyl (1S,15R,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 578.263
Formal Charge 0.0
Monoisotopic Mass 578.263
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 578.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Esol -5.6809901142857155
Inchi InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21-,23-,26?,27?,30?/m0/s1
Smiles COC1C(C[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
Nring 6.0
Defined Bond Stereocenter Count 0.0

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