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

PubChem CID: 162857119

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

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 298.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 63.0
Isotope Atom Count 0.0
Molecular Complexity 1540.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 26.0
Iupac Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-17-[(2S,3S,6R)-3-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 0.2
Molecular Formula C45H76O18
Prediction Swissadme 0.0
Inchi Key FVZCGRNDPDAZIO-KXYAWWISSA-N
Fcsp3 0.9555555555555556
Logs -3.194
Rotatable Bond Count 14.0
Logd 2.234
Compound Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-17-[(2S,3S,6R)-3-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 904.503
Formal Charge 0.0
Monoisotopic Mass 904.503
Hydrogen Bond Acceptor Count 18.0
Molecular Weight 905.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 26.0
Total Bond Stereocenter Count 0.0
Esol -4.6346270000000045
Inchi InChI=1S/C45H76O18/c1-19(18-58-41-38(56)36(54)33(51)29(16-46)61-41)6-9-27(48)20(2)31-28(49)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)60-43-40(37(55)34(52)30(17-47)62-43)63-42-39(57)35(53)32(50)21(3)59-42/h7,19-21,23-43,46-57H,6,8-18H2,1-5H3/t19-,20-,21+,23+,24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,43-,44+,45+/m1/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)C[C@@H]([C@@H]6[C@H](C)[C@H](CC[C@@H](C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)CO)O)O)O)O)O
Nring 7.0
Defined Bond Stereocenter Count 0.0

Back to Browse   Back to Home