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,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(E,2S)-2-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,12-dihydroxy-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-hydroperoxy-6-methylhept-4-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

PubChem CID: 122179019

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

ℹ️ Click here to know more about the properties
Compound Synonyms CHEMBL3581707, BDBM50090477
Topological Polar Surface Area 407.0
Hydrogen Bond Donor Count 16.0
Heavy Atom Count 79.0
Isotope Atom Count 0.0
Molecular Complexity 2070.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 31.0
Iupac Name (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(E,2S)-2-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,12-dihydroxy-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-hydroperoxy-6-methylhept-4-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Nih Violation True
Prediction Hob 0.0
Xlogp -1.8
Is Pains False
Molecular Formula C54H92O25
Prediction Swissadme 0.0
Inchi Key OQACYWGPSOYTRY-QPGJYUSKSA-N
Fcsp3 0.9629629629629628
Rotatable Bond Count 16.0
Compound Name (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(E,2S)-2-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,12-dihydroxy-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-hydroperoxy-6-methylhept-4-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1140.59
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 1140.59
Hydrogen Bond Acceptor Count 25.0
Molecular Weight 1141.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 31.0
Total Bond Stereocenter Count 1.0
Esol -4.7260910000000065
Inchi InChI=1S/C54H92O25/c1-22-32(59)36(63)40(67)45(72-22)71-21-28-35(62)38(65)42(69)47(75-28)78-54(9,14-10-13-49(2,3)79-70)23-11-15-53(8)31(23)24(57)17-30-51(6)18-25(58)44(50(4,5)29(51)12-16-52(30,53)7)77-48-43(39(66)34(61)27(20-56)74-48)76-46-41(68)37(64)33(60)26(19-55)73-46/h10,13,22-48,55-70H,11-12,14-21H2,1-9H3/b13-10+/t22-,23-,24+,25+,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45+,46-,47-,48-,51-,52+,53+,54-/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)(C/C=C/C(C)(C)OO)[C@H]3CC[C@@]4([C@@H]3[C@@H](C[C@H]5[C@]4(CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)O)C)O)O)O)O)O)O
Defined Bond Stereocenter Count 1.0

Back to Browse   Back to Home