9-Hydroxy-5,8a,9'-trimethyl-4'-methylidenespiro[3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-1,14'-6-oxatetracyclo[9.2.2.01,10.03,7]pentadecane]-2,5',8,13'-tetrone
PubChem CID: 3483301
Connections displayed (default: 10).
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| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-hydroxy-5,8a,9'-trimethyl-4'-methylidenespiro[3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-1,14'-6-oxatetracyclo[9.2.2.01,10.03,7]pentadecane]-2,5',8,13'-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C29H34O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DYQPBOQOSSSYTE-UHFFFAOYSA-N |
| Fcsp3 | 0.7241379310344828 |
| Logs | -4.481 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.801 |
| Compound Name | 9-Hydroxy-5,8a,9'-trimethyl-4'-methylidenespiro[3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-1,14'-6-oxatetracyclo[9.2.2.01,10.03,7]pentadecane]-2,5',8,13'-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 494.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9522208000000023 |
| Inchi | InChI=1S/C29H34O7/c1-12-7-19-23(24(32)27(4)17(12)5-6-20(27)30)29(26(34)36-19)10-15-9-21(31)28(29)11-16-14(3)25(33)35-18(16)8-13(2)22(15)28/h5-6,12-13,15-19,22-24,32H,3,7-11H2,1-2,4H3 |
| Smiles | CC1CC2C(C(C3(C1C=CC3=O)C)O)C4(CC5CC(=O)C46C5C(CC7C(C6)C(=C)C(=O)O7)C)C(=O)O2 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helenium Microcephalum (Plant) Rel Props:Source_db:cmaup_ingredients