(2R,6S,7aR)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
PubChem CID: 162887939
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,6S,7aR)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol |
| Prediction Hob | 0.0 |
| Xlogp | 10.6 |
| Molecular Formula | C42H58O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQRDXSHBTRAWGW-KIJFLBQZSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -5.178 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.929 |
| Compound Name | (2R,6S,7aR)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.439 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.439 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 610.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 9.0 |
| Esol | -9.6520226 |
| Inchi | InChI=1S/C42H58O3/c1-30(17-13-19-32(3)21-23-37-26-39-41(8,9)28-36(44)29-42(39,10)45-37)15-11-12-16-31(2)18-14-20-33(4)22-24-38-34(5)25-35(43)27-40(38,6)7/h11-24,26,35-37,43-44H,25,27-29H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,30-15+,31-16+,32-19+,33-20+/t35-,36+,37-,42-/m1/s1 |
| Smiles | CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@H]2C=C3[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 9.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients