(1R,3'R,4R,5R,6R,8S,10R,12S,13S,16R,21R,25R)-25-hydroxy-3',4,6,12,17,17-hexamethylspiro[9,18,22,23-tetraoxahexacyclo[14.7.2.01,13.04,12.05,10.021,25]pentacosane-8,5'-oxolane]-2',19-dione
PubChem CID: 21595102
Connections displayed (default: 10).
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,3'R,4R,5R,6R,8S,10R,12S,13S,16R,21R,25R)-25-hydroxy-3',4,6,12,17,17-hexamethylspiro[9,18,22,23-tetraoxahexacyclo[14.7.2.01,13.04,12.05,10.021,25]pentacosane-8,5'-oxolane]-2',19-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C30H44O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWHDTNBUKVCZRA-SNNYAWMNSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.777 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.792 |
| Compound Name | (1R,3'R,4R,5R,6R,8S,10R,12S,13S,16R,21R,25R)-25-hydroxy-3',4,6,12,17,17-hexamethylspiro[9,18,22,23-tetraoxahexacyclo[14.7.2.01,13.04,12.05,10.021,25]pentacosane-8,5'-oxolane]-2',19-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 532.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.763378800000003 |
| Inchi | InChI=1S/C30H44O8/c1-16-12-29(13-17(2)24(32)36-29)34-18-14-27(6)20-8-7-19-25(3,4)35-22(31)11-21-30(19,33)15-28(20,38-37-21)10-9-26(27,5)23(16)18/h16-21,23,33H,7-15H2,1-6H3/t16-,17-,18-,19+,20+,21-,23+,26-,27+,28-,29+,30-/m1/s1 |
| Smiles | C[C@@H]1C[C@]2(C[C@H](C(=O)O2)C)O[C@H]3[C@H]1[C@]4(CC[C@@]56C[C@]7([C@@H](CC[C@H]5[C@@]4(C3)C)C(OC(=O)C[C@H]7OO6)(C)C)O)C |
| Nring | 7.0 |
| 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