(4aS,8S,8aS)-4,4,8a-trimethyl-7-methylidene-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalene
PubChem CID: 11304437
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 0.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 664.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aS,8S,8aS)-4,4,8a-trimethyl-7-methylidene-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalene |
| Prediction Hob | 1.0 |
| Xlogp | 11.0 |
| Molecular Formula | C30H50 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IPRRCLUFQNXFGA-XXPUDMTESA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -7.024 |
| Rotatable Bond Count | 9.0 |
| Logd | 6.313 |
| Compound Name | (4aS,8S,8aS)-4,4,8a-trimethyl-7-methylidene-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.391 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.391 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 410.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.747726000000002 |
| Inchi | InChI=1S/C30H50/c1-23(2)13-9-14-24(3)15-10-16-25(4)17-11-18-27-26(5)19-20-28-29(6,7)21-12-22-30(27,28)8/h13,15,17,27-28H,5,9-12,14,16,18-22H2,1-4,6-8H3/b24-15+,25-17+/t27-,28-,30+/m0/s1 |
| Smiles | CC(=CCC/C(=C/CC/C(=C/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C)/C)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Digitalis Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lemmaphyllum Microphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Polypodium Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients