3-[(1S,3R,5S,7R,9S,10S,12R,14S,15R,18R,19R,21R,22S,23R)-9,10,21,22-tetrahydroxy-7,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one
PubChem CID: 101610816
Connections displayed (default: 10).
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| Topological Polar Surface Area | 135.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | 3-[(1S,3R,5S,7R,9S,10S,12R,14S,15R,18R,19R,21R,22S,23R)-9,10,21,22-tetrahydroxy-7,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C28H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UZBSAMCTBHDKIR-APDWOXEYSA-N |
| Fcsp3 | 0.8928571428571429 |
| Logs | -3.685 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.633 |
| Compound Name | 3-[(1S,3R,5S,7R,9S,10S,12R,14S,15R,18R,19R,21R,22S,23R)-9,10,21,22-tetrahydroxy-7,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 520.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5814378000000016 |
| Inchi | InChI=1S/C28H40O9/c1-13-7-23(30)28(33)25(35-13)36-20-8-14-3-4-18-16(17(14)10-21(20)37-28)5-6-26(2)19(11-22(29)27(18,26)32)15-9-24(31)34-12-15/h9,13-14,16-23,25,29-30,32-33H,3-8,10-12H2,1-2H3/t13-,14+,16-,17+,18-,19-,20-,21-,22-,23+,25+,26-,27-,28+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@H]4C[C@H]3O2)CC[C@]6([C@@]5([C@@H](C[C@@H]6C7=CC(=O)OC7)O)O)C)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Narcissiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asclepias Curassavica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hyperbaena Columbica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Viburnum Grandifolium (Plant) Rel Props:Source_db:cmaup_ingredients