Oleifolioside B
PubChem CID: 101741786
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| Compound Synonyms | Oleifolioside B, (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-6-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, 861696-32-4, oleifoliosides B, (2R,3R,4S,5S,6R)-2-(((1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-((2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl)-6-((2S,3R,4S,5R)-4,5-dihydroxy-3-((2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-14-hydroxy-7,7,12,16-tetramethyl-9-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol, 3-O-[beta-xylopyranosyl-(1->2)-alpha-arabinopyranosyl]-6-O-beta-glucopyranosyl-3beta,6alpha,16beta,24(S),25-pentahydroxycycloartane |
|---|---|
| Topological Polar Surface Area | 298.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-6-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C46H78O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LPPGPBZPARFUNS-WBUMOXEGSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.866 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.266 |
| Compound Name | Oleifolioside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 918.519 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 918.519 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 919.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.727594400000006 |
| Inchi | InChI=1S/C46H78O18/c1-20(8-9-27(51)42(4,5)58)29-21(48)15-44(7)26-14-24(61-39-35(57)33(55)32(54)25(16-47)62-39)37-41(2,3)28(10-11-46(37)19-45(26,46)13-12-43(29,44)6)63-40-36(31(53)23(50)18-60-40)64-38-34(56)30(52)22(49)17-59-38/h20-40,47-58H,8-19H2,1-7H3/t20-,21+,22-,23-,24+,25-,26+,27+,28+,29+,30-,31+,32-,33+,34+,35-,36-,37+,38-,39-,40+,43-,44+,45+,46-/m1/s1 |
| Smiles | C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]([C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O[C@@H]7[C@H]([C@@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Oleifolius (Plant) Rel Props:Source_db:cmaup_ingredients