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3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

PubChem CID: 44566915

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Compound Synonyms CHEMBL467975
Topological Polar Surface Area 301.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 70.0
Isotope Atom Count 0.0
Molecular Complexity 1840.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 27.0
Iupac Name 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Prediction Hob 0.0
Xlogp -1.3
Molecular Formula C49H78O21
Prediction Swissadme 0.0
Inchi Key SGNSJSCRNZVJBP-LHEWADCBSA-N
Fcsp3 0.9387755102040816
Logs -2.958
Rotatable Bond Count 13.0
Logd 2.069
Compound Name 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Prediction Hob Swissadme 0.0
Exact Mass 1002.5
Formal Charge 0.0
Monoisotopic Mass 1002.5
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 1003.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 27.0
Total Bond Stereocenter Count 0.0
Esol -4.401380400000006
Inchi InChI=1S/C49H78O21/c1-21-41(69-46-40(58)43(61-6)42(22(2)65-46)70-45-39(57)37(55)35(53)31(68-45)20-63-44-38(56)36(54)34(52)30(18-50)67-44)29(60-5)17-33(64-21)66-25-9-12-47(3)24(16-25)7-8-28-27(47)10-13-48(4)26(11-14-49(28,48)59)23-15-32(51)62-19-23/h15,21-22,24-31,33-46,50,52-59H,7-14,16-20H2,1-6H3/t21-,22-,24-,25+,26-,27+,28-,29-,30-,31-,33+,34-,35-,36+,37+,38-,39-,40-,41-,42-,43-,44-,45+,46+,47+,48-,49+/m1/s1
Smiles C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)OC)O
Nring 9.0
Defined Bond Stereocenter Count 0.0

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