[(1S,4R,5R,8R,10R,13R,14R,16R,17S,18S,19S,20R,23R)-23-methoxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] benzoate
PubChem CID: 100973317
Connections displayed (default: 10).
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| Topological Polar Surface Area | 44.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,4R,5R,8R,10R,13R,14R,16R,17S,18S,19S,20R,23R)-23-methoxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 10.2 |
| Molecular Formula | C38H56O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCYCUUGSIMSHLH-FBJGBLQDSA-N |
| Fcsp3 | 0.8157894736842105 |
| Logs | -7.078 |
| Rotatable Bond Count | 4.0 |
| Logd | 6.238 |
| Compound Name | [(1S,4R,5R,8R,10R,13R,14R,16R,17S,18S,19S,20R,23R)-23-methoxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.418 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.418 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 576.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.715758685714288 |
| Inchi | InChI=1S/C38H56O4/c1-23-14-19-38-21-20-37(7)31(30(38)24(23)2)26(41-33(38)40-8)22-28-35(5)17-16-29(42-32(39)25-12-10-9-11-13-25)34(3,4)27(35)15-18-36(28,37)6/h9-13,23-24,26-31,33H,14-22H2,1-8H3/t23-,24+,26-,27+,28-,29-,30+,31+,33-,35+,36-,37-,38+/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)O[C@H]3OC)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 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