(1S,3'R,4R,5R,6R,8S,10R,12S,13S,16S,22S)-3',4,6,12,17,17-hexamethylspiro[9,18,23,24-tetraoxahexacyclo[20.2.1.01,13.04,12.05,10.016,22]pentacos-20-ene-8,5'-oxolane]-2',19-dione
PubChem CID: 162988340
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,3'R,4R,5R,6R,8S,10R,12S,13S,16S,22S)-3',4,6,12,17,17-hexamethylspiro[9,18,23,24-tetraoxahexacyclo[20.2.1.01,13.04,12.05,10.016,22]pentacos-20-ene-8,5'-oxolane]-2',19-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C30H42O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KYSAZQMUXWZIQI-QDHGOWRDSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.146 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.15 |
| Compound Name | (1S,3'R,4R,5R,6R,8S,10R,12S,13S,16S,22S)-3',4,6,12,17,17-hexamethylspiro[9,18,23,24-tetraoxahexacyclo[20.2.1.01,13.04,12.05,10.016,22]pentacos-20-ene-8,5'-oxolane]-2',19-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 514.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.269085800000002 |
| Inchi | InChI=1S/C30H42O7/c1-17-13-30(14-18(2)24(32)35-30)33-19-15-27(6)21-8-7-20-25(3,4)34-22(31)9-10-28(20)16-29(21,37-36-28)12-11-26(27,5)23(17)19/h9-10,17-21,23H,7-8,11-16H2,1-6H3/t17-,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=CC(=O)OC([C@@H]7CC[C@H]5[C@@]4(C3)C)(C)C)OO6)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