Methyl 11-hydroxy-2,6,10,10,14,21-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-5-carboxylate
PubChem CID: 5317769
Connections displayed (default: 10).
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| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 11-hydroxy-2,6,10,10,14,21-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C31H44O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MKDSBDQLSLPNOQ-UHFFFAOYSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -4.479 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.534 |
| Compound Name | Methyl 11-hydroxy-2,6,10,10,14,21-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 512.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.866559400000003 |
| Inchi | InChI=1S/C31H44O6/c1-26(2)20-8-11-30(6)23(29(20,5)10-9-21(26)33)19(32)14-17-18-15-27(3)16-22(37-24(27)34)28(18,4)12-13-31(17,30)25(35)36-7/h14,18,20-23,33H,8-13,15-16H2,1-7H3 |
| Smiles | CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C(=O)OC)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Pallidiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients