[(2S,4R,5R,5aS,6S,8S,9R,9aS,10R,10aS)-5,6,8-triacetyloxy-9-(acetyloxymethyl)-2,9a,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-2,4,5,6,7,8,9,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
PubChem CID: 5315415
Connections displayed (default: 10).
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| Topological Polar Surface Area | 212.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,4R,5R,5aS,6S,8S,9R,9aS,10R,10aS)-5,6,8-triacetyloxy-9-(acetyloxymethyl)-2,9a,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-2,4,5,6,7,8,9,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C35H46O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UUSVQQAWIODZAL-YHNQITJGSA-N |
| Fcsp3 | 0.6285714285714286 |
| Logs | -3.947 |
| Rotatable Bond Count | 13.0 |
| Logd | -0.228 |
| Compound Name | [(2S,4R,5R,5aS,6S,8S,9R,9aS,10R,10aS)-5,6,8-triacetyloxy-9-(acetyloxymethyl)-2,9a,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-2,4,5,6,7,8,9,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 690.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 690.289 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 690.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9284940448979615 |
| Inchi | InChI=1S/C35H46O14/c1-17-24(40)15-34(32(6,7)43)27(17)28(49-30(41)22-12-10-9-11-13-22)29(48-21(5)39)33(8)26(47-20(4)38)14-25(46-19(3)37)23(16-45-18(2)36)35(33,44)31(34)42/h9-13,23-26,28-29,31,40,42-44H,14-16H2,1-8H3/t23-,24+,25+,26+,28-,29+,31-,33+,34+,35-/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@]3([C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)O)O)COC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Bulleyanum (Plant) Rel Props:Source_db:cmaup_ingredients