(2S,4S)-6-[[(4aR,6bS,8R,9R,14aR)-8,9,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID: 6325062
Connections displayed (default: 10).
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| Topological Polar Surface Area | 415.0 |
|---|---|
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 79.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2S,4S)-6-[[(4aR,6bS,8R,9R,14aR)-8,9,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C54H88O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYALPQKRBGXULF-HQNDSBKBSA-N |
| Fcsp3 | 0.9444444444444444 |
| Logs | -2.448 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.929 |
| Compound Name | (2S,4S)-6-[[(4aR,6bS,8R,9R,14aR)-8,9,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1136.56 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1136.56 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 1137.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.475392599999999 |
| Inchi | InChI=1S/C54H88O25/c1-20-29(59)32(62)35(65)45(72-20)78-40-34(64)31(61)24(18-56)74-47(40)76-38-37(67)39(44(70)71)77-48(41(38)79-46-36(66)33(63)30(60)23(17-55)73-46)75-28-12-13-51(6)25(50(28,4)5)11-14-52(7)26(51)10-9-21-22-15-49(2,3)42(68)43(69)54(22,19-57)27(58)16-53(21,52)8/h9,20,22-43,45-48,55-69H,10-19H2,1-8H3,(H,70,71)/t20-,22?,23+,24+,25-,26+,27+,28?,29?,30?,31-,32+,33-,34-,35+,36?,37?,38-,39-,40?,41?,42?,43-,45-,46?,47?,48?,51?,52?,53+,54?/m0/s1 |
| Smiles | C[C@H]1C([C@H]([C@H]([C@@H](O1)OC2[C@H]([C@H]([C@H](OC2O[C@H]3C([C@H](OC(C3OC4C([C@H](C([C@H](O4)CO)O)O)O)OC5CCC6([C@H](C5(C)C)CCC7([C@@H]6CC=C8[C@]7(C[C@H](C9(C8CC(C([C@@H]9O)O)(C)C)CO)O)C)C)C)C(=O)O)O)CO)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Mikanioides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eupatorium Semiserratum (Plant) Rel Props:Source_db:cmaup_ingredients