(3aS,5aS,7S,8aR,9aR)-7-[(2R,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-1,5,8-trimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
PubChem CID: 163194685
Connections displayed (default: 10).
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| Topological Polar Surface Area | 205.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (3aS,5aS,7S,8aR,9aR)-7-[(2R,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-1,5,8-trimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C27H38O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WVEOFQOWXHUECI-QTXLAREBSA-N |
| Fcsp3 | 0.7407407407407407 |
| Logs | -2.212 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.127 |
| Compound Name | (3aS,5aS,7S,8aR,9aR)-7-[(2R,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-1,5,8-trimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.231 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 570.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8098456 |
| Inchi | InChI=1S/C27H38O13/c1-9-4-16-14(11(3)25(35)36-16)5-13-10(2)15(6-12(9)13)37-27-23(34)24(20(31)18(8-29)39-27)40-26-22(33)21(32)19(30)17(7-28)38-26/h12-24,26-34H,1-8H2/t12-,13+,14-,15+,16+,17-,18-,19-,20-,21+,22-,23-,24+,26+,27-/m1/s1 |
| Smiles | C=C1C[C@H]2[C@H](C[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)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C(=C)C(=O)O2 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Verbascum Phlomoides (Plant) Rel Props:Source_db:cmaup_ingredients