(3aS,5aR,5bR,7aR,9R,11aR,11bR,13aS)-1-acetyl-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one
PubChem CID: 76321227
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3109397 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 913.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3aS,5aR,5bR,7aR,9R,11aR,11bR,13aS)-1-acetyl-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C29H44O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HFYWMHYYAAQGEB-HRJDOSHVSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -5.133 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.319 |
| Compound Name | (3aS,5aR,5bR,7aR,9R,11aR,11bR,13aS)-1-acetyl-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.5822416000000015 |
| Inchi | InChI=1S/C29H44O3/c1-17(30)23-19(31)16-26(4)14-15-28(6)18(24(23)26)8-9-21-27(5)12-11-22(32)25(2,3)20(27)10-13-29(21,28)7/h18,20-22,32H,8-16H2,1-7H3/t18-,20+,21-,22-,26+,27+,28-,29-/m1/s1 |
| Smiles | CC(=O)C1=C2[C@H]3CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC1=O)C)C)C)(C)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anisochilus Carnosus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Coleus Carnosus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Euonymus Alatus (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Euonymus Atropurpurea (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Euonymus Atropurpureus (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Euonymus Carnosus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Euonymus Crenulatus (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Euonymus Echinatus (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Euonymus Europaeus (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Euonymus Fortunei (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Euonymus Grandiflorus (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Euonymus Hamiltonianus (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Euonymus Indicus (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Euonymus Japonicus (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Euonymus Laxiflorus (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Euonymus Lucidus (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Euonymus Maackii (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Euonymus Mupinensis (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Euonymus Nanoides (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Euonymus Nanus (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Euonymus Pendulus (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Euonymus Sachalinensis (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Euonymus Seeratifolius (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Euonymus Tingens (Plant) Rel Props:Reference: