This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

(2R,3S,4S,5R,6R)-2-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-[[(3R,5R,8R,9R,10S,12S,13R,14S,17R)-12-hydroxy-17-[(E,2S)-7-hydroxy-6-methyl-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-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]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 162941241

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 377.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 76.0
Isotope Atom Count 0.0
Molecular Complexity 1970.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 29.0
Iupac Name (2R,3S,4S,5R,6R)-2-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-[[(3R,5R,8R,9R,10S,12S,13R,14S,17R)-12-hydroxy-17-[(E,2S)-7-hydroxy-6-methyl-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-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]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -0.9
Molecular Formula C53H90O23
Prediction Swissadme 0.0
Inchi Key UBYXIPBOXUCPCB-XKDNYKMUSA-N
Fcsp3 0.9622641509433962
Logs -2.765
Rotatable Bond Count 16.0
Logd 1.849
Compound Name (2R,3S,4S,5R,6R)-2-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-[[(3R,5R,8R,9R,10S,12S,13R,14S,17R)-12-hydroxy-17-[(E,2S)-7-hydroxy-6-methyl-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-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]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1094.59
Formal Charge 0.0
Monoisotopic Mass 1094.59
Hydrogen Bond Acceptor Count 23.0
Molecular Weight 1095.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 29.0
Total Bond Stereocenter Count 1.0
Esol -5.001436000000007
Inchi InChI=1S/C53H90O23/c1-23(18-54)9-8-13-53(7,76-47-43(68)39(64)37(62)29(73-47)22-70-45-41(66)34(59)26(58)21-69-45)24-10-15-52(6)33(24)25(57)17-31-50(4)14-12-32(49(2,3)30(50)11-16-51(31,52)5)74-48-44(40(65)36(61)28(20-56)72-48)75-46-42(67)38(63)35(60)27(19-55)71-46/h9,24-48,54-68H,8,10-22H2,1-7H3/b23-9+/t24-,25+,26-,27-,28+,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39+,40-,41-,42+,43+,44-,45+,46-,47-,48+,50-,51-,52+,53+/m1/s1
Smiles C/C(=C\CC[C@@](C)([C@@H]1CC[C@]2([C@@H]1[C@H](C[C@H]3[C@]2(CC[C@@H]4[C@]3(CC[C@H](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](CO8)O)O)O)O)O)O)/CO
Nring 8.0
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 Synotis Alata (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home