(1R,4S,5R,10R,13R,14R,15S,19S,22R)-19-hydroperoxy-4,7,7,10,13,18,18-heptamethyl-24-oxahexacyclo[13.7.2.01,14.04,13.05,10.017,22]tetracos-16-ene
PubChem CID: 101481671
Connections displayed (default: 10).
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| Topological Polar Surface Area | 38.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 874.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,4S,5R,10R,13R,14R,15S,19S,22R)-19-hydroperoxy-4,7,7,10,13,18,18-heptamethyl-24-oxahexacyclo[13.7.2.01,14.04,13.05,10.017,22]tetracos-16-ene |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KULQXGKKVLLNHL-YBVHTWAQSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -7.005 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.148 |
| Compound Name | (1R,4S,5R,10R,13R,14R,15S,19S,22R)-19-hydroperoxy-4,7,7,10,13,18,18-heptamethyl-24-oxahexacyclo[13.7.2.01,14.04,13.05,10.017,22]tetracos-16-ene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.444008200000002 |
| Inchi | InChI=1S/C30H48O3/c1-25(2)10-11-27(5)12-13-29(7)24-21-16-20-19(8-9-23(33-31)26(20,3)4)30(24,18-32-21)15-14-28(29,6)22(27)17-25/h16,19,21-24,31H,8-15,17-18H2,1-7H3/t19-,21+,22-,23+,24-,27-,28+,29-,30-/m1/s1 |
| Smiles | C[C@@]12CC[C@@]3([C@H]4[C@@H]5C=C6[C@H]([C@@]4(CC[C@]3([C@@H]1CC(CC2)(C)C)C)CO5)CC[C@@H](C6(C)C)OO)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Micrantha (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bidens Cernua (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Citrus Hybr (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Crucianella Maritima (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Euphorbia Cheiradenia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Kadsura Heteroclita (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Maytenus Apurimacensis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Pentzia Calva (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Plazia Daphnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Solidago Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Symphonia Globulifera (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Tetracera Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients