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

PubChem CID: 11968539

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Topological Polar Surface Area 377.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 75.0
Isotope Atom Count 0.0
Molecular Complexity 1920.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 19.0
Iupac Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[12-hydroxy-17-[(E)-7-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,14-tetramethyl-1,2,3,5,6,7,9,10,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -1.3
Molecular Formula C52H88O23
Prediction Swissadme 0.0
Inchi Key VBLHIZVGSKSIGP-LERPEBKTSA-N
Fcsp3 0.9615384615384616
Logs -3.342
Rotatable Bond Count 16.0
Logd 0.912
Compound Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[12-hydroxy-17-[(E)-7-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,14-tetramethyl-1,2,3,5,6,7,9,10,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1080.57
Formal Charge 0.0
Monoisotopic Mass 1080.57
Hydrogen Bond Acceptor Count 23.0
Molecular Weight 1081.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 29.0
Total Bond Stereocenter Count 1.0
Esol -4.662468600000007
Inchi InChI=1S/C52H88O23/c1-22(17-53)8-7-13-52(6,75-47-43(67)39(63)37(61)31(72-47)21-69-45-41(65)34(58)28(57)20-68-45)25-12-15-51(5)33(25)27(56)16-26-23-9-10-32(49(2,3)24(23)11-14-50(26,51)4)73-48-44(40(64)36(60)30(19-55)71-48)74-46-42(66)38(62)35(59)29(18-54)70-46/h8,23-48,53-67H,7,9-21H2,1-6H3/b22-8+/t23?,24?,25?,26?,27?,28-,29-,30-,31-,32?,33?,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,44-,45-,46+,47+,48+,50?,51?,52?/m1/s1
Smiles C/C(=C\CCC(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[C@@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)/CO
Nring 8.0
Defined Bond Stereocenter Count 1.0

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