(1S,4R,5R,6R,8R,10R,12S,13S,16R,21R)-3',4,6,12,17,17-hexamethylspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,5'-furan]-2',18-dione
PubChem CID: 162920978
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,4R,5R,6R,8R,10R,12S,13S,16R,21R)-3',4,6,12,17,17-hexamethylspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,5'-furan]-2',18-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Is Pains | False |
| Molecular Formula | C30H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULWBDUNMGKITLY-CEWFTGPGSA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (1S,4R,5R,6R,8R,10R,12S,13S,16R,21R)-3',4,6,12,17,17-hexamethylspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,5'-furan]-2',18-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.308 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 466.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 466.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.891304400000001 |
| Inchi | InChI=1S/C30H42O4/c1-17-13-30(14-18(2)24(32)34-30)33-19-15-27(6)21-8-7-20-25(3,4)22(31)9-10-28(20)16-29(21,28)12-11-26(27,5)23(17)19/h14,17,19-21,23H,7-13,15-16H2,1-6H3/t17-,19-,20+,21+,23+,26-,27+,28-,29+,30-/m1/s1 |
| Smiles | C[C@@H]1C[C@@]2(C=C(C(=O)O2)C)O[C@H]3[C@H]1[C@]4(CC[C@@]56C[C@@]57CCC(=O)C([C@@H]7CC[C@H]6[C@@]4(C3)C)(C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Perryi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gastrodia Elata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hibiscus Vitifolius (Plant) Rel Props:Source_db:cmaup_ingredients