2-[(2E,4E,6E,8E,10Z,12E,14Z,16E,18E,20E,22E,24E,26Z)-6,11,15,19,23,27,31-heptamethyldotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,30-tetradecaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
PubChem CID: 5321013
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(2E,4E,6E,8E,10Z,12E,14Z,16E,18E,20E,22E,24E,26Z)-6,11,15,19,23,27,31-heptamethyldotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,30-tetradecaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol |
| Prediction Hob | 0.0 |
| Xlogp | 16.1 |
| Molecular Formula | C50H68O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PEXNTENPZQOUIE-PBXRXYGDSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.572 |
| Rotatable Bond Count | 16.0 |
| Logd | 5.002 |
| Compound Name | 2-[(2E,4E,6E,8E,10Z,12E,14Z,16E,18E,20E,22E,24E,26Z)-6,11,15,19,23,27,31-heptamethyldotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,30-tetradecaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 700.522 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 700.522 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 701.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 13.0 |
| Esol | -13.2800704 |
| Inchi | InChI=1S/C50H68O2/c1-38(2)21-15-24-41(5)26-17-28-43(7)30-19-32-44(8)31-18-29-42(6)27-16-25-39(3)22-13-14-23-40(4)33-20-34-45(9)47-35-48-49(10,11)36-46(51)37-50(48,12)52-47/h13-14,16-23,25-35,46-47,51H,15,24,36-37H2,1-12H3/b14-13+,25-16+,28-17+,29-18+,32-19+,33-20+,39-22-,40-23+,41-26-,42-27-,43-30+,44-31+,45-34+ |
| Smiles | CC(=CCC/C(=C\C=C\C(=C\C=C\C(=C\C=C\C(=C/C=C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C1C=C2C(CC(CC2(O1)C)O)(C)C)/C)\C)\C)\C)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 13.0 |
- 1. Outgoing r'ship
FOUND_INto/from Galium Verum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tagetes Patula (Plant) Rel Props:Source_db:cmaup_ingredients