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(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[12-hydroxy-4,4,8,14-tetramethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,6,7,9,10,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 5317920

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Topological Polar Surface Area 298.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 65.0
Isotope Atom Count 0.0
Molecular Complexity 1630.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 15.0
Iupac Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[12-hydroxy-4,4,8,14-tetramethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,6,7,9,10,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 2.0
Molecular Formula C47H80O18
Prediction Swissadme 0.0
Inchi Key DOJKKIWEAJRNAT-FJRIWHNBSA-N
Fcsp3 0.9574468085106383
Logs -3.996
Rotatable Bond Count 13.0
Logd 2.784
Compound Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[12-hydroxy-4,4,8,14-tetramethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,6,7,9,10,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 932.534
Formal Charge 0.0
Monoisotopic Mass 932.534
Hydrogen Bond Acceptor Count 18.0
Molecular Weight 933.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 25.0
Total Bond Stereocenter Count 0.0
Esol -6.0400618000000055
Inchi InChI=1S/C47H80O18/c1-21(2)9-8-14-47(7,65-42-39(59)36(56)33(53)28(19-49)61-42)24-13-16-46(6)31(24)26(51)17-25-22-10-11-30(44(3,4)23(22)12-15-45(25,46)5)63-43-40(37(57)34(54)29(20-50)62-43)64-41-38(58)35(55)32(52)27(18-48)60-41/h9,22-43,48-59H,8,10-20H2,1-7H3/t22?,23?,24?,25?,26?,27-,28-,29-,30?,31?,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,45?,46?,47?/m1/s1
Smiles CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3CCC(C4(C)C)O[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)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C
Nring 7.0
Defined Bond Stereocenter Count 0.0

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