(1S,14S)-7,7-dimethyl-6,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-2(11),3,5(10),8,15,17(21),22-heptaene
PubChem CID: 21763357
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 603.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,14S)-7,7-dimethyl-6,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-2(11),3,5(10),8,15,17(21),22-heptaene |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C21H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PAAJONLTKBLVPE-JLTOFOAXSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.302 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.34 |
| Compound Name | (1S,14S)-7,7-dimethyl-6,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-2(11),3,5(10),8,15,17(21),22-heptaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.804532461538462 |
| Inchi | InChI=1S/C21H18O5/c1-21(2)6-5-11-15(26-21)4-3-12-19(11)22-9-14-13-7-17-18(24-10-23-17)8-16(13)25-20(12)14/h3-8,14,20H,9-10H2,1-2H3/t14-,20-/m1/s1 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2OC[C@H]4[C@@H]3OC5=CC6=C(C=C45)OCO6)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adiantum Monochlamys (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Baileya Pauciradiata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Crinum Yemense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Source_db:cmaup_ingredients