(2S,3R,4S,5R,6R)-2-[[(1S,1aR,4R,4aS,7R,7aS,7bS)-1,4,7-trimethyl-1-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]oxy]-6-methyloxane-3,4,5-triol
PubChem CID: 10951715
Connections displayed (default: 10).
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| Topological Polar Surface Area | 179.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 846.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2S,3R,4S,5R,6R)-2-[[(1S,1aR,4R,4aS,7R,7aS,7bS)-1,4,7-trimethyl-1-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]oxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C27H46O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QMZPCWAILBCLFF-JGVVKRRYSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.855 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.037 |
| Compound Name | (2S,3R,4S,5R,6R)-2-[[(1S,1aR,4R,4aS,7R,7aS,7bS)-1,4,7-trimethyl-1-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]oxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.304 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 546.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.726154800000003 |
| Inchi | InChI=1S/C27H46O11/c1-11-5-6-13-16(11)17-14(7-8-27(13,4)38-25-23(34)20(31)18(29)12(2)36-25)26(17,3)10-35-24-22(33)21(32)19(30)15(9-28)37-24/h11-25,28-34H,5-10H2,1-4H3/t11-,12-,13+,14-,15-,16-,17-,18+,19-,20+,21+,22-,23-,24-,25+,26+,27-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@H]([C@]3(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CC[C@@]2(C)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)C)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calendula Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients