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(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 21574211

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Compound Synonyms CHEMBL499022
Topological Polar Surface Area 335.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 74.0
Isotope Atom Count 0.0
Molecular Complexity 2030.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 29.0
Iupac Name (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 0.0
Molecular Formula C52H84O22
Prediction Swissadme 0.0
Inchi Key ZHWPUQMDCMHHBR-CCKICRFUSA-N
Fcsp3 0.9615384615384616
Logs -3.334
Rotatable Bond Count 12.0
Logd 1.935
Compound Name (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1060.55
Formal Charge 0.0
Monoisotopic Mass 1060.55
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1061.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 29.0
Total Bond Stereocenter Count 0.0
Esol -5.646476400000005
Inchi InChI=1S/C52H84O22/c1-22(2)14-23-15-50(7,64)42-24-8-9-30-48(5)12-11-31(47(3,4)29(48)10-13-49(30,6)51(24)20-52(42,74-23)67-21-51)71-46-41(73-44-37(61)33(57)27(17-54)69-44)40(25(55)18-65-46)72-45-39(63)36(60)34(58)28(70-45)19-66-43-38(62)35(59)32(56)26(16-53)68-43/h14,23-46,53-64H,8-13,15-21H2,1-7H3/t23-,24+,25-,26+,27-,28+,29-,30+,31-,32+,33-,34+,35-,36-,37+,38+,39+,40-,41+,42-,43+,44-,45-,46-,48-,49+,50-,51-,52-/m0/s1
Smiles CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)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)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)C)(C)O)C
Nring 10.0
Defined Bond Stereocenter Count 0.0

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