[(1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
PubChem CID: 76317492
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3109396 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 894.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C31H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QRNHQHNHLDEWOS-BZFPBGGSSA-N |
| Fcsp3 | 0.935483870967742 |
| Logs | -4.964 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.909 |
| Compound Name | [(1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.902969400000001 |
| Inchi | InChI=1S/C31H50O4/c1-19(32)21-10-15-31(18-35-20(2)33)17-16-29(6)22(26(21)31)8-9-24-28(5)13-12-25(34)27(3,4)23(28)11-14-30(24,29)7/h21-26,34H,8-18H2,1-7H3/t21-,22+,23-,24+,25+,26+,28-,29+,30+,31+/m0/s1 |
| Smiles | CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)COC(=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: