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

PubChem CID: 162976376

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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 2330.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 35.0
Iupac Name (2S,3S,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[(3S,5R,8S,9S,10R,12S,13S,14R,17R)-12-hydroxy-17-[(E,2S)-7-hydroxy-6-methyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -2.6
Molecular Formula C60H102O28
Prediction Swissadme 0.0
Inchi Key PFWQCAQPDUBXKO-IGFWGVRVSA-N
Fcsp3 0.9666666666666668
Logs -3.827
Rotatable Bond Count 19.0
Logd 3.36
Compound Name (2S,3S,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[(3S,5R,8S,9S,10R,12S,13S,14R,17R)-12-hydroxy-17-[(E,2S)-7-hydroxy-6-methyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-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 1.0
Esol -4.812077600000011
Inchi InChI=1S/C60H102O28/c1-24(19-61)10-9-14-60(8,88-54-49(78)44(73)39(68)30(84-54)22-80-52-47(76)42(71)37(66)28(20-62)82-52)26-11-16-59(7)35(26)27(64)18-33-57(5)15-13-34(56(3,4)32(57)12-17-58(33,59)6)86-55-50(87-53-48(77)43(72)38(67)29(21-63)83-53)45(74)40(69)31(85-55)23-79-51-46(75)41(70)36(65)25(2)81-51/h10,25-55,61-78H,9,11-23H2,1-8H3/b24-10+/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@H]3CC[C@]4([C@H](C3(C)C)CC[C@]5([C@H]4C[C@@H]([C@@H]6[C@]5(CC[C@H]6[C@](C)(CC/C=C(\C)/CO)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)O)O)O)O)O)O)C)O)C)C)O[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)CO)O)O)O)O)O)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 1.0

  • 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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