(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-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-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,12a,14b-hexamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,14,14a-dodecahydro-1H-picene-4-carboxylic acid
PubChem CID: 44566338
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| Compound Synonyms | CHEMBL453933 |
|---|---|
| Topological Polar Surface Area | 391.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 78.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2240.0 |
| 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)-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-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,12a,14b-hexamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,14,14a-dodecahydro-1H-picene-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C54H86O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PTPATWRZXVSRGP-NAQFUPJVSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -2.773 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.744 |
| Compound Name | (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-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-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,12a,14b-hexamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,14,14a-dodecahydro-1H-picene-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1118.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1118.55 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1119.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.250299600000007 |
| Inchi | InChI=1S/C54H86O24/c1-22-30(59)34(63)40(76-43-38(67)35(64)39(23(2)73-43)75-42-36(65)31(60)25(58)19-71-42)45(72-22)78-47(70)53-14-13-48(3,4)20-51(53,7)29-10-9-27-49(5)17-24(57)41(77-44-37(66)33(62)32(61)26(18-55)74-44)52(8,46(68)69)28(49)11-12-50(27,6)54(29,21-56)16-15-53/h10,22-28,30-45,55-67H,9,11-21H2,1-8H3,(H,68,69)/t22-,23+,24+,25-,26-,27-,28-,30+,31+,32-,33+,34+,35+,36-,37-,38-,39+,40-,41+,42+,43+,44+,45+,49-,50-,51+,52+,53-,54+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(C[C@@H]([C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)[C@@]2(CC(CC3)(C)C)C)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Amarella (Plant) Rel Props:Source_db:cmaup_ingredients