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.

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(E,4S)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-methoxybut-2-en-2-yl]-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-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 122182597

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

ℹ️ Click here to know more about the properties
Compound Synonyms CHEMBL3594351
Topological Polar Surface Area 221.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 57.0
Isotope Atom Count 0.0
Molecular Complexity 1470.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 21.0
Iupac Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(E,4S)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-methoxybut-2-en-2-yl]-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-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 3.4
Molecular Formula C43H72O14
Prediction Swissadme 0.0
Inchi Key ZOHMNPZMSAKKAA-BEVNTBLTSA-N
Fcsp3 0.9534883720930232
Logs -3.537
Rotatable Bond Count 10.0
Logd 3.815
Compound Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(E,4S)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-methoxybut-2-en-2-yl]-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-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 812.492
Formal Charge 0.0
Monoisotopic Mass 812.492
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 813.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 21.0
Total Bond Stereocenter Count 1.0
Esol -6.388017000000003
Inchi InChI=1S/C43H72O14/c1-20(16-23(52-9)36-40(4,5)57-36)21-10-14-43(8)29(21)22(46)17-27-41(6)13-12-28(39(2,3)26(41)11-15-42(27,43)7)55-38-35(33(50)31(48)25(19-45)54-38)56-37-34(51)32(49)30(47)24(18-44)53-37/h16,21-38,44-51H,10-15,17-19H2,1-9H3/b20-16+/t21-,22-,23+,24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,41+,42-,43-/m1/s1
Smiles C/C(=C\[C@@H]([C@H]1C(O1)(C)C)OC)/[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)C
Nring 7.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home