3-O-[(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-[(E)-5-[(1R,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] propanedioate
PubChem CID: 163042378
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 3-O-[(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-[(E)-5-[(1R,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] propanedioate |
| Prediction Hob | 0.0 |
| Xlogp | 12.9 |
| Molecular Formula | C43H68O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZJBEUHJCWOKKL-SELSYRRVSA-N |
| Fcsp3 | 0.7674418604651163 |
| Logs | -7.195 |
| Rotatable Bond Count | 14.0 |
| Logd | 6.608 |
| Compound Name | 3-O-[(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-[(E)-5-[(1R,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] propanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 648.512 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 648.512 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 649.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -11.0542806 |
| Inchi | InChI=1S/C43H68O4/c1-30(15-17-35-32(3)16-18-36-40(6,7)23-12-24-43(35,36)10)21-27-46-38(44)29-39(45)47-28-22-31(2)19-25-41(8)34(5)20-26-42(9)33(4)13-11-14-37(41)42/h13,16,21-22,34-37H,11-12,14-15,17-20,23-29H2,1-10H3/b30-21+,31-22+/t34-,35-,36+,37+,41+,42+,43-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@@]1(C)CC/C(=C/COC(=O)CC(=O)OC/C=C(\C)/CC[C@@H]3C(=CC[C@@H]4[C@@]3(CCCC4(C)C)C)C)/C)CCC=C2C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Kola (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhododendron Anthopogonoides (Plant) Rel Props:Source_db:cmaup_ingredients