(2S,3R,4S,5R)-2-[(1S,1'S,4S,4'R,5S,5'R,6'R,10'R,11'R,12'S,13'R,16'R,18'S,21'R)-11'-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-18'-yl]oxyoxane-3,4,5-triol
PubChem CID: 162950755
Connections displayed (default: 10).
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| Topological Polar Surface Area | 130.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[(1S,1'S,4S,4'R,5S,5'R,6'R,10'R,11'R,12'S,13'R,16'R,18'S,21'R)-11'-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-18'-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C35H54O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DTEPMSNVPQVQDW-UNRATHGWSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.929 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.944 |
| Compound Name | (2S,3R,4S,5R)-2-[(1S,1'S,4S,4'R,5S,5'R,6'R,10'R,11'R,12'S,13'R,16'R,18'S,21'R)-11'-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-18'-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 618.377 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.377 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 618.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.844109600000003 |
| Inchi | InChI=1S/C35H54O9/c1-17-13-35(28-31(5,44-28)16-41-35)43-25-22(17)30(4)11-12-34-15-33(34)10-9-21(42-27-24(38)23(37)18(36)14-40-27)29(2,3)19(33)7-8-20(34)32(30,6)26(25)39/h17-28,36-39H,7-16H2,1-6H3/t17-,18-,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,30-,31+,32-,33-,34+,35+/m1/s1 |
| Smiles | C[C@@H]1C[C@@]2([C@@H]3[C@@](O3)(CO2)C)O[C@@H]4[C@H]1[C@]5(CC[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC[C@H]7[C@@]5([C@H]4O)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dicranopteris Linearis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pholidota Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Phytolacca Dioica (Plant) Rel Props:Source_db:cmaup_ingredients