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,5R)-3-acetyloxy-5-hydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate

PubChem CID: 101919088

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

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 320.0
Hydrogen Bond Donor Count 10.0
Heavy Atom Count 72.0
Isotope Atom Count 0.0
Molecular Complexity 2010.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 26.0
Iupac Name [(2S,3R,4S,5R)-3-acetyloxy-5-hydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate
Prediction Hob 0.0
Xlogp 0.8
Molecular Formula C51H82O21
Prediction Swissadme 0.0
Inchi Key HOCJNIQHRKBJPF-ZJAHRDLLSA-N
Fcsp3 0.9607843137254902
Logs -3.522
Rotatable Bond Count 14.0
Logd 1.764
Compound Name [(2S,3R,4S,5R)-3-acetyloxy-5-hydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 1030.53
Formal Charge 0.0
Monoisotopic Mass 1030.53
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 1031.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 26.0
Total Bond Stereocenter Count 0.0
Esol -5.819715200000003
Inchi InChI=1S/C51H82O21/c1-22(54)65-38-25(57)20-64-44(39(38)66-23(2)55)70-30-11-13-51-21-50(51)15-14-47(7)40(49(9)12-10-31(71-49)46(5,6)72-43-37(63)35(61)33(59)28(19-53)69-43)24(56)17-48(47,8)29(50)16-26(41(51)45(30,3)4)67-42-36(62)34(60)32(58)27(18-52)68-42/h24-44,52-53,56-63H,10-21H2,1-9H3/t24-,25+,26-,27+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38-,39+,40-,41-,42+,43-,44-,47+,48-,49+,50-,51+/m0/s1
Smiles CC(=O)O[C@H]1[C@@H](CO[C@H]([C@@H]1OC(=O)C)O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H]([C@H]4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)O
Nring 9.0
Defined Bond Stereocenter Count 0.0

Back to Browse   Back to Home