(3aS,6aR,8R,9aR,9bS)-8-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID: 162847010
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 284.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (3aS,6aR,8R,9aR,9bS)-8-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -4.0 |
| Molecular Formula | C33H48O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BNQARADBCICMOZ-FFCAIBOTSA-N |
| Fcsp3 | 0.7878787878787878 |
| Logs | -4.157 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.029 |
| Compound Name | (3aS,6aR,8R,9aR,9bS)-8-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 732.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 732.284 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 732.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2626198000000033 |
| Inchi | InChI=1S/C33H48O18/c1-10-4-5-13-11(2)30(44)49-27(13)19-12(3)15(6-14(10)19)45-31-25(42)23(40)28(18(9-36)48-31)50-33-26(43)29(21(38)17(8-35)47-33)51-32-24(41)22(39)20(37)16(7-34)46-32/h13-29,31-43H,1-9H2/t13-,14-,15+,16+,17+,18+,19-,20+,21+,22-,23+,24+,25+,26+,27-,28+,29-,31+,32-,33-/m0/s1 |
| Smiles | C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1C[C@H](C3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)OC(=O)C2=C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Verbascum Phlomoides (Plant) Rel Props:Source_db:cmaup_ingredients