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(2S,3S,4R,5R,6S)-2-[[(2S,3R,4R,5S,6R)-6-[(2S)-2-[(3S,5R,8S,9S,10R,12S,13S,14R,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-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]-6-methyloxane-3,4,5-triol

PubChem CID: 162928859

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Topological Polar Surface Area 416.0
Hydrogen Bond Donor Count 16.0
Heavy Atom Count 86.0
Isotope Atom Count 0.0
Molecular Complexity 2280.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 35.0
Iupac Name (2S,3S,4R,5R,6S)-2-[[(2S,3R,4R,5S,6R)-6-[(2S)-2-[(3S,5R,8S,9S,10R,12S,13S,14R,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-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]-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -0.9
Molecular Formula C60H102O26
Prediction Swissadme 0.0
Inchi Key GUHIVRGDCPDENT-USHZGVBOSA-N
Fcsp3 0.9666666666666668
Logs -4.242
Rotatable Bond Count 17.0
Logd 3.29
Compound Name (2S,3S,4R,5R,6S)-2-[[(2S,3R,4R,5S,6R)-6-[(2S)-2-[(3S,5R,8S,9S,10R,12S,13S,14R,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-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]-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1238.67
Formal Charge 0.0
Monoisotopic Mass 1238.67
Hydrogen Bond Acceptor Count 26.0
Molecular Weight 1239.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 35.0
Total Bond Stereocenter Count 0.0
Esol -5.848190000000007
Inchi InChI=1S/C60H102O26/c1-24(2)12-11-16-60(10,86-54-49(76)44(71)39(66)30(82-54)22-77-51-46(73)41(68)36(63)25(3)79-51)27-13-18-59(9)35(27)28(62)20-33-57(7)17-15-34(56(5,6)32(57)14-19-58(33,59)8)84-55-50(85-53-48(75)43(70)38(65)29(21-61)81-53)45(72)40(67)31(83-55)23-78-52-47(74)42(69)37(64)26(4)80-52/h12,25-55,61-76H,11,13-23H2,1-10H3/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-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)O[C@@](C)(CCC=C(C)C)[C@@H]3CC[C@@]4([C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)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)C)O)O)O)O)O)O[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)CO)O)O)O)C)C)O)C)O)O)O)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Coleostephus Myconis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Dahlia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Synotis Alata (Plant) Rel Props:Source_db:cmaup_ingredients
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