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(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(9S,12S,14S,16R)-9,14-dihydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 24883963

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Topological Polar Surface Area 307.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 66.0
Isotope Atom Count 0.0
Molecular Complexity 1770.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 18.0
Iupac Name (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(9S,12S,14S,16R)-9,14-dihydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -0.3
Molecular Formula C47H78O19
Prediction Swissadme 0.0
Inchi Key MZILQGNQYYOFEZ-ADAJPROSSA-N
Fcsp3 1.0
Logs -4.504
Rotatable Bond Count 10.0
Logd 4.189
Compound Name (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(9S,12S,14S,16R)-9,14-dihydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 946.514
Formal Charge 0.0
Monoisotopic Mass 946.514
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 947.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 26.0
Total Bond Stereocenter Count 0.0
Esol -4.844256400000005
Inchi InChI=1S/C47H78O19/c1-41(2)26(63-40-35(28(53)22(52)18-60-40)64-38-33(58)31(56)29(54)23(16-48)61-38)9-11-47-19-46(47)13-12-43(5)37(21(51)15-44(43,6)25(46)14-20(50)36(41)47)45(7)10-8-27(65-45)42(3,4)66-39-34(59)32(57)30(55)24(17-49)62-39/h20-40,48-59H,8-19H2,1-7H3/t20-,21-,22+,23+,24+,25?,26?,27?,28-,29+,30+,31-,32-,33+,34+,35+,36?,37?,38-,39-,40-,43+,44-,45?,46?,47?/m0/s1
Smiles C[C@]12CCC34CC35CCC(C(C5[C@H](CC4[C@@]1(C[C@@H](C2C6(CCC(O6)C(C)(C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

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