(1R,14S)-14,17,18-trimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
PubChem CID: 100970023
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 735.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,14S)-14,17,18-trimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C24H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ASZODYHAJFTQPK-YKSBVNFPSA-N |
| Fcsp3 | 0.375 |
| Logs | -5.24 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.884 |
| Compound Name | (1R,14S)-14,17,18-trimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 424.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 424.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7776354129032255 |
| Inchi | InChI=1S/C24H24O7/c1-23(2)9-8-13-16(31-23)7-6-14-21(13)30-20-12-29-17-11-19(27-4)18(26-3)10-15(17)24(20,28-5)22(14)25/h6-11,20H,12H2,1-5H3/t20-,24+/m1/s1 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@]4(C3=O)OC)OC)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cordia Americana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eupatorium Riparium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycosmis Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pedicularis Semitorta (Plant) Rel Props:Source_db:cmaup_ingredients