[(1R,4S,5S,8R,9R,10S,13S,14R,16R,17S,22R)-4,9,10,14,17,20,20-heptamethyl-23-oxo-24-oxahexacyclo[14.6.2.01,14.04,13.05,10.017,22]tetracosan-8-yl] benzoate
PubChem CID: 11060762
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,4S,5S,8R,9R,10S,13S,14R,16R,17S,22R)-4,9,10,14,17,20,20-heptamethyl-23-oxo-24-oxahexacyclo[14.6.2.01,14.04,13.05,10.017,22]tetracosan-8-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 10.1 |
| Molecular Formula | C37H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JIDJJOHBVVWALI-DRFJKWHMSA-N |
| Fcsp3 | 0.7837837837837838 |
| Logs | -7.328 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.729 |
| Compound Name | [(1R,4S,5S,8R,9R,10S,13S,14R,16R,17S,22R)-4,9,10,14,17,20,20-heptamethyl-23-oxo-24-oxahexacyclo[14.6.2.01,14.04,13.05,10.017,22]tetracosan-8-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 560.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.584070482926832 |
| Inchi | InChI=1S/C37H52O4/c1-23-25(40-30(38)24-11-9-8-10-12-24)13-14-26-33(23,4)16-15-27-34(26,5)19-20-37-28-21-32(2,3)17-18-35(28,6)29(41-31(37)39)22-36(27,37)7/h8-12,23,25-29H,13-22H2,1-7H3/t23-,25+,26+,27-,28+,29+,33+,34-,35-,36+,37-/m0/s1 |
| Smiles | C[C@H]1[C@@H](CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@]45[C@@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)C)OC5=O)C)C)C)OC(=O)C7=CC=CC=C7 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Glaucescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Agave Utahensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Bigelovii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Blainvillea Rhomboidea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Centaurea Cadmea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Cyathocline Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Mallotus Repandus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Matricaria Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Mnium Hornum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Plantago Alpina (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Pulicaria Wightiana (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Senecio Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Thermopsis Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Valeriana Hardwickii (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Yucca Flexilis (Plant) Rel Props:Source_db:cmaup_ingredients