[(1S,4R,5R,8R,10R,13R,14R,16R,17S,18S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] benzoate
PubChem CID: 100973316
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,4R,5R,8R,10R,13R,14R,16R,17S,18S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 9.9 |
| Molecular Formula | C37H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XBUHCLCBBZQYKL-QVIMXNHNSA-N |
| Fcsp3 | 0.7837837837837838 |
| Logs | -6.769 |
| Rotatable Bond Count | 3.0 |
| Logd | 6.161 |
| Compound Name | [(1S,4R,5R,8R,10R,13R,14R,16R,17S,18S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosan-10-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 | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.49587048292683 |
| Inchi | InChI=1S/C37H52O4/c1-22-13-18-37-20-19-36(7)30(29(37)23(22)2)25(40-32(37)39)21-27-34(5)16-15-28(41-31(38)24-11-9-8-10-12-24)33(3,4)26(34)14-17-35(27,36)6/h8-12,22-23,25-30H,13-21H2,1-7H3/t22-,23+,25-,26+,27-,28-,29+,30+,34+,35-,36-,37+/m1/s1 |
| Smiles | C[C@@H]1CC[C@]23CC[C@@]4([C@H]([C@@H]2[C@H]1C)[C@@H](C[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@H](C6(C)C)OC(=O)C7=CC=CC=C7)C)C)OC3=O)C |
| Nring | 7.0 |
| 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 Valeriana Hardwickii (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Yucca Flexilis (Plant) Rel Props:Source_db:cmaup_ingredients