9-Hydroxy-1,2,8,9,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxylic acid
PubChem CID: 5317302
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 220880-90-0, VIA88090 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-hydroxy-1,2,8,9,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Is Pains | False |
| Molecular Formula | C33H52O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UKGZFGGRLJUNFM-UHFFFAOYSA-N |
| Fcsp3 | 0.9090909090909092 |
| Rotatable Bond Count | 1.0 |
| Compound Name | 9-Hydroxy-1,2,8,9,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.381 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 528.381 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 528.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.159998800000001 |
| Inchi | InChI=1S/C33H52O5/c1-19-12-15-33(26(34)35)17-16-30(7)20(24(33)32(19,9)36)10-11-23-29(6)18-21-25(38-28(4,5)37-21)27(2,3)22(29)13-14-31(23,30)8/h10,19,21-25,36H,11-18H2,1-9H3,(H,34,35) |
| Smiles | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC6C(C5(C)C)OC(O6)(C)C)C)C)C2C1(C)O)C)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Sericea (Plant) Rel Props:Source_db:cmaup_ingredients