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,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-5-acetyloxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

PubChem CID: 102600401

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

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 397.0
Hydrogen Bond Donor Count 13.0
Heavy Atom Count 80.0
Isotope Atom Count 0.0
Molecular Complexity 2310.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 29.0
Iupac Name (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-5-acetyloxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Prediction Hob 0.0
Xlogp -1.1
Molecular Formula C55H86O25
Prediction Swissadme 0.0
Inchi Key JBZZFCHHSXCXTI-LJMKRWTLSA-N
Fcsp3 0.9090909090909092
Logs -2.715
Rotatable Bond Count 14.0
Logd 0.941
Compound Name (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-5-acetyloxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 1146.55
Formal Charge 0.0
Monoisotopic Mass 1146.55
Hydrogen Bond Acceptor Count 25.0
Molecular Weight 1147.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 29.0
Total Bond Stereocenter Count 0.0
Esol -5.310861600000005
Inchi InChI=1S/C55H86O25/c1-22-40(77-44-36(65)32(61)28(60)20-72-44)35(64)38(67)45(73-22)78-42-39(68)41(75-24(3)58)23(2)74-47(42)80-49(71)54-14-13-50(4,5)17-26(54)25-9-10-30-51(6)18-27(59)43(79-46-37(66)34(63)33(62)29(19-56)76-46)53(8,48(69)70)31(51)11-12-52(30,7)55(25,21-57)16-15-54/h9,22-23,26-47,56-57,59-68H,10-21H2,1-8H3,(H,69,70)/t22-,23+,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]([C@H]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)CO)C)OC(=O)C)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O
Nring 9.0
Defined Bond Stereocenter Count 0.0

Back to Browse   Back to Home