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(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3R,4R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3,4-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,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]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

PubChem CID: 71574318

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Compound Synonyms CHEMBL2311557
Topological Polar Surface Area 377.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 77.0
Isotope Atom Count 0.0
Molecular Complexity 2080.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 30.0
Iupac Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3R,4R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3,4-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,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]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -1.2
Molecular Formula C54H90O23
Prediction Swissadme 0.0
Inchi Key UTGSKQBHNKCVSB-HZCGOBDZSA-N
Fcsp3 0.9629629629629628
Logs -2.687
Rotatable Bond Count 12.0
Logd 1.68
Compound Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3R,4R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3,4-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,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]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1106.59
Formal Charge 0.0
Monoisotopic Mass 1106.59
Hydrogen Bond Acceptor Count 23.0
Molecular Weight 1107.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 30.0
Total Bond Stereocenter Count 0.0
Esol -5.169804200000007
Inchi InChI=1S/C54H90O23/c1-22-31(57)35(61)40(66)46(72-22)77-42-38(64)33(59)26(19-56)74-48(42)71-21-54-16-15-52(7)23(24(54)17-49(2,3)43(68)44(54)69)9-10-29-51(6)13-12-30(50(4,5)28(51)11-14-53(29,52)8)76-47-41(67)37(63)34(60)27(75-47)20-70-45-39(65)36(62)32(58)25(18-55)73-45/h9,22,24-48,55-69H,10-21H2,1-8H3/t22-,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+,51-,52+,53+,54-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H](C7(C)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)C)C)[C@@H]3CC([C@H]([C@@H]4O)O)(C)C)C)CO)O)O)O)O)O
Nring 9.0
Defined Bond Stereocenter Count 0.0

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