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(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 5320225

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Topological Polar Surface Area 456.0
Hydrogen Bond Donor Count 18.0
Heavy Atom Count 88.0
Isotope Atom Count 0.0
Molecular Complexity 2320.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 25.0
Iupac Name (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -1.9
Molecular Formula C60H102O28
Prediction Swissadme 0.0
Inchi Key RTUMUBQEOSTPHN-VEIIDDJFSA-N
Fcsp3 0.9666666666666668
Logs -2.704
Rotatable Bond Count 19.0
Logd 0.538
Compound Name (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1270.66
Formal Charge 0.0
Monoisotopic Mass 1270.66
Hydrogen Bond Acceptor Count 28.0
Molecular Weight 1271.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 35.0
Total Bond Stereocenter Count 0.0
Esol -5.290877600000007
Inchi InChI=1S/C60H102O28/c1-24(2)10-9-14-60(8,88-54-49(78)44(73)40(69)31(85-54)23-80-52-47(76)43(72)39(68)30(84-52)22-79-51-46(75)41(70)36(65)27(19-61)81-51)25-11-16-59(7)35(25)26(64)18-33-57(5)15-13-34(56(3,4)32(57)12-17-58(33,59)6)86-55-50(45(74)38(67)29(21-63)83-55)87-53-48(77)42(71)37(66)28(20-62)82-53/h10,25-55,61-78H,9,11-23H2,1-8H3/t25?,26?,27-,28-,29-,30-,31-,32?,33?,34?,35?,36-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,57?,58?,59?,60?/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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)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]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)C
Nring 9.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Panax Pseudo (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Panax Pseudo-Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients
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