2-[(2Z,4E,6E,8E,10E,12E,14Z)-15-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
PubChem CID: 101306691
Connections displayed (default: 10).
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| Topological Polar Surface Area | 58.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(2Z,4E,6E,8E,10E,12E,14Z)-15-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol |
| Prediction Hob | 0.0 |
| Xlogp | 9.0 |
| Molecular Formula | C40H56O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YLUSVJDFTAATNS-GGKKVOMYSA-N |
| Fcsp3 | 0.55 |
| Logs | -4.813 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.532 |
| Compound Name | 2-[(2Z,4E,6E,8E,10E,12E,14Z)-15-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.418 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.418 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 600.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 7.0 |
| Esol | -8.7200808 |
| Inchi | InChI=1S/C40H56O4/c1-27(17-13-19-29(3)33-21-35-37(5,6)23-31(41)25-39(35,9)43-33)15-11-12-16-28(2)18-14-20-30(4)34-22-36-38(7,8)24-32(42)26-40(36,10)44-34/h11-22,31-34,41-42H,23-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19-,30-20- |
| Smiles | C/C(=C\C=C\C=C(\C=C\C=C(/C1OC2(C(=C1)C(CC(C2)O)(C)C)C)\C)/C)/C=C/C=C(\C3OC4(C(=C3)C(CC(C4)O)(C)C)C)/C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 7.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Wilsonii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Medicago Falcata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tagetes Erecta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Viola Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients