(12-Hydroxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl) benzoate
PubChem CID: 5321176
Connections displayed (default: 10).
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| Compound Synonyms | PCA91782, AKOS040760695 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 848.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (12-hydroxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl) benzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Is Pains | False |
| Molecular Formula | C29H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGEJVRVFUGSAJF-UHFFFAOYSA-N |
| Fcsp3 | 0.3448275862068966 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (12-Hydroxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl) benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.173 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 520.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 520.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.1685371157894755 |
| Inchi | InChI=1S/C29H28O9/c1-15-10-17-11-19-23(36-13-34-19)25(32-3)21(17)22-18(12-20-24(26(22)33-4)37-14-35-20)27(29(15,2)31)38-28(30)16-8-6-5-7-9-16/h5-9,11-12,15,27,31H,10,13-14H2,1-4H3 |
| Smiles | CC1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4C(C1(C)O)OC(=O)C6=CC=CC=C6)OCO5)OC)OC)OCO3 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients