(5aR,9S,11aS,13bR)-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13b-dodecahydro-1H-cyclopenta[a]chrysen-13-one
PubChem CID: 5320321
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 868.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5aR,9S,11aS,13bR)-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13b-dodecahydro-1H-cyclopenta[a]chrysen-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 8.4 |
| Molecular Formula | C31H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BMSSSZNCSVGIIS-DWEITNOUSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -6.382 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.464 |
| Compound Name | (5aR,9S,11aS,13bR)-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13b-dodecahydro-1H-cyclopenta[a]chrysen-13-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 454.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.850881800000002 |
| Inchi | InChI=1S/C31H50O2/c1-19(2)20-10-13-24-29(20,6)16-17-30(7)21-11-12-23-27(3,4)26(33-9)14-15-28(23,5)22(21)18-25(32)31(24,30)8/h18-21,23-24,26H,10-17H2,1-9H3/t20?,21?,23?,24-,26+,28-,29?,30-,31?/m1/s1 |
| Smiles | CC(C)C1CC[C@@H]2C1(CC[C@]3(C2(C(=O)C=C4C3CCC5[C@@]4(CC[C@@H](C5(C)C)OC)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ephedra Equisetina (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Rheum Rhaponticum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Stemona Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Urtica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients