6-[(3,5-Dimethylphenyl)methyl]-5-ethyl-1-[[4-[2-(13-ethyl-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethynyl]phenyl]methoxymethyl]pyrimidine-2,4-dione
PubChem CID: 49769955
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| Compound Synonyms | 6-(3,5-Dimethylbenzyl)-5-ethyl-1-[4-(13-ethyl-17-hydroxy-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ylethynyl)benzyloxymethyl]uracil, 6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-[[4-[2-(13-ethyl-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethynyl]phenyl]methoxymethyl]pyrimidine-2,4-dione |
|---|---|
| Topological Polar Surface Area | 95.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-[[4-[2-(13-ethyl-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethynyl]phenyl]methoxymethyl]pyrimidine-2,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C44H52N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZEWMITGOOOKYQY-UHFFFAOYSA-N |
| Fcsp3 | 0.5227272727272727 |
| Logs | -4.91 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.935 |
| Compound Name | 6-[(3,5-Dimethylphenyl)methyl]-5-ethyl-1-[[4-[2-(13-ethyl-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethynyl]phenyl]methoxymethyl]pyrimidine-2,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 688.388 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 688.388 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 688.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.262412270588237 |
| Inchi | InChI=1S/C44H52N2O5/c1-5-35-40(24-32-22-28(3)21-29(4)23-32)46(42(49)45-41(35)48)27-51-26-31-9-7-30(8-10-31)15-19-44(50)20-17-39-38-13-11-33-25-34(47)12-14-36(33)37(38)16-18-43(39,44)6-2/h7-10,21-23,25,36-39,50H,5-6,11-14,16-18,20,24,26-27H2,1-4H3,(H,45,48,49) |
| Smiles | CCC1=C(N(C(=O)NC1=O)COCC2=CC=C(C=C2)C#CC3(CCC4C3(CCC5C4CCC6=CC(=O)CCC56)CC)O)CC7=CC(=CC(=C7)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Fagopyrum Esculentum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Fagopyrum Tataricum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Laggera Alata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Pinellia Pedatisecta (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Typha Angustata (Plant) Rel Props:Source_db:cmaup_ingredients