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(2R,3R,4S,5S,6R)-2-[[12-hydroxy-10-(hydroxymethyl)-4,4,8,14-tetramethyl-17-[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]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 11968541

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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 1650.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 14.0
Iupac Name (2R,3R,4S,5S,6R)-2-[[12-hydroxy-10-(hydroxymethyl)-4,4,8,14-tetramethyl-17-[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]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 0.7
Molecular Formula C47H80O18
Prediction Swissadme 0.0
Inchi Key RKRNJSMAHSAIAX-HZOFJCDDSA-N
Fcsp3 0.9574468085106383
Logs -3.544
Rotatable Bond Count 13.0
Logd 2.31
Compound Name (2R,3R,4S,5S,6R)-2-[[12-hydroxy-10-(hydroxymethyl)-4,4,8,14-tetramethyl-17-[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]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-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 24.0
Total Bond Stereocenter Count 0.0
Esol -5.214761800000007
Inchi InChI=1S/C47H80O18/c1-22(2)9-8-13-46(7,65-42-39(59)36(56)34(54)27(63-42)20-61-40-37(57)32(52)25(51)19-60-40)23-10-14-45(6)31(23)24(50)17-29-44(45,5)15-11-28-43(3,4)30(12-16-47(28,29)21-49)64-41-38(58)35(55)33(53)26(18-48)62-41/h9,23-42,48-59H,8,10-21H2,1-7H3/t23?,24?,25-,26-,27-,28?,29?,30?,31?,32+,33-,34-,35+,36+,37-,38-,39-,40-,41+,42+,44?,45?,46?,47?/m1/s1
Smiles CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)C
Nring 7.0
Defined Bond Stereocenter Count 0.0

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