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,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-4-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8R,9R,12S,13S,16R)-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

PubChem CID: 162941642

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

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 414.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 85.0
Isotope Atom Count 0.0
Molecular Complexity 2240.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 36.0
Iupac Name (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-4-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8R,9R,12S,13S,16R)-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -1.8
Molecular Formula C58H96O27
Prediction Swissadme 0.0
Inchi Key SYSUVSWAEOKAPR-UAUVKVIMSA-N
Fcsp3 0.9655172413793104
Logs -2.684
Rotatable Bond Count 18.0
Logd 1.538
Compound Name (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-4-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8R,9R,12S,13S,16R)-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1224.61
Formal Charge 0.0
Monoisotopic Mass 1224.61
Hydrogen Bond Acceptor Count 27.0
Molecular Weight 1225.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 36.0
Total Bond Stereocenter Count 0.0
Esol -5.140549800000008
Inchi InChI=1S/C58H96O27/c1-22(21-75-51-44(70)41(67)37(63)32(18-59)79-51)10-15-58(74-7)23(2)35-31(85-58)17-30-28-9-8-26-16-27(11-13-56(26,5)29(28)12-14-57(30,35)6)78-55-50(84-52-45(71)40(66)36(62)24(3)76-52)49(39(65)34(20-61)81-55)83-53-47(73)43(69)48(25(4)77-53)82-54-46(72)42(68)38(64)33(19-60)80-54/h8,22-25,27-55,59-73H,9-21H2,1-7H3/t22-,23-,24-,25-,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-,56+,57+,58+/m0/s1
Smiles C[C@H]1[C@H]2[C@H](C[C@@H]3[C@]2(CC[C@H]4[C@H]3CC=C5[C@]4(CC[C@H](C5)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)C)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)OC
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Anthriscus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Cephalotaxus Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Lemmaphyllum Microphyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Papaver Orientale (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Pelargonium Zonale (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Tacca Chantrieri (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home