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,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

PubChem CID: 132525246

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

ℹ️ Click here to know more about the properties
Compound Synonyms CHEMBL3905530
Topological Polar Surface Area 377.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 79.0
Isotope Atom Count 0.0
Molecular Complexity 2270.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 28.0
Iupac Name (2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
Prediction Hob 0.0
Xlogp -0.7
Molecular Formula C55H86O24
Prediction Swissadme 0.0
Inchi Key HCGFXHKUACQBGR-RUYQNJSISA-N
Fcsp3 0.9090909090909092
Logs -3.031
Rotatable Bond Count 14.0
Logd 1.171
Compound Name (2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 1130.55
Formal Charge 0.0
Monoisotopic Mass 1130.55
Hydrogen Bond Acceptor Count 24.0
Molecular Weight 1131.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 28.0
Total Bond Stereocenter Count 0.0
Esol -5.469967799999999
Inchi InChI=1S/C55H86O24/c1-23-33(58)36(61)40(65)46(74-23)78-43-29(22-71-24(2)56)76-44(42(67)38(43)63)73-21-28-35(60)37(62)41(66)47(75-28)79-49(70)55-17-15-51(5,48(68)69)19-26(55)25-9-10-31-52(6)13-12-32(77-45-39(64)34(59)27(57)20-72-45)50(3,4)30(52)11-14-54(31,8)53(25,7)16-18-55/h9,23,26-47,57-67H,10-22H2,1-8H3,(H,68,69)/t23-,26-,27-,28+,29+,30-,31+,32-,33-,34-,35+,36+,37-,38+,39+,40+,41+,42+,43+,44+,45-,46-,47-,51+,52-,53+,54+,55-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@@](C[C@H]4C6=CC[C@@H]7[C@]8(CC[C@@H](C([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)C)(C)C(=O)O)O)O)O)COC(=O)C)O)O)O
Nring 9.0
Defined Bond Stereocenter Count 0.0

Back to Browse   Back to Home