beta-D-Galactopyranoside, decahydro-1,1,4,7-tetramethyl-1H-cycloprop[e]azulen-4-yl 6-deoxy-, 2-(2-methylpropanoate), [1aR-(1aalpha,4alpha,4abeta,7alpha,7abeta,7balpha)]-
PubChem CID: 44567062
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 132362-44-8, beta-D-Galactopyranoside, decahydro-1,1,4,7-tetramethyl-1H-cycloprop[e]azulen-4-yl 6-deoxy-, 2-(2-methylpropanoate), [1aR-(1aalpha,4alpha,4abeta,7alpha,7abeta,7balpha)]-, beta-D-Galactopyranoside, decahydro-1,1,4,7-tetramethyl-1H-cycloprop(e)azulen-4-yl 6-deoxy-, 2-(2-methylpropanoate), (1aR-(1aalpha,4alpha,4abeta,7alpha,7abeta,7balpha))-, CHEMBL517303, DTXSID701100783, I(2)-D-Galactopyranoside, decahydro-1,1,4,7-tetramethyl-1H-cycloprop[e]azulen-4-yl 6-deoxy-, 2-(2-methylpropanoate), [1aR-(1aI+/-,4I+/-,4aI(2),7I+/-,7aI(2),7bI+/-)]- |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 691.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-2-[[(1aR,4R,4aS,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] 2-methylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C25H42O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KYBCKZPKDGOQLN-PHSVILLSSA-N |
| Fcsp3 | 0.96 |
| Logs | -5.042 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.837 |
| Compound Name | beta-D-Galactopyranoside, decahydro-1,1,4,7-tetramethyl-1H-cycloprop[e]azulen-4-yl 6-deoxy-, 2-(2-methylpropanoate), [1aR-(1aalpha,4alpha,4abeta,7alpha,7abeta,7balpha)]- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 438.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.913151 |
| Inchi | InChI=1S/C25H42O6/c1-12(2)22(28)30-21-20(27)19(26)14(4)29-23(21)31-25(7)11-10-16-18(24(16,5)6)17-13(3)8-9-15(17)25/h12-21,23,26-27H,8-11H2,1-7H3/t13-,14-,15+,16-,17-,18-,19+,20+,21-,23+,25-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CC[C@@]2(C)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C)O)O)OC(=O)C(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calendula Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all