(1R,3aR,5aR,5bR,6S,7aR,11aR,11bR,13aR,13bR)-6-hydroxy-1-[(2R)-1-hydroxypropan-2-yl]-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
PubChem CID: 76313952
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3109388 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 819.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,3aR,5aR,5bR,6S,7aR,11aR,11bR,13aR,13bR)-6-hydroxy-1-[(2R)-1-hydroxypropan-2-yl]-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 7.1 |
| Molecular Formula | C30H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCAUUNRKGRZMEJ-GRTLOISGSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -4.441 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.255 |
| Compound Name | (1R,3aR,5aR,5bR,6S,7aR,11aR,11bR,13aR,13bR)-6-hydroxy-1-[(2R)-1-hydroxypropan-2-yl]-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.9999074000000014 |
| Inchi | InChI=1S/C30H50O3/c1-18(17-31)19-10-12-27(4)14-15-29(6)20(25(19)27)8-9-21-28(5)13-11-23(32)26(2,3)22(28)16-24(33)30(21,29)7/h18-22,24-25,31,33H,8-17H2,1-7H3/t18-,19-,20+,21+,22-,24-,25+,27+,28+,29+,30-/m0/s1 |
| Smiles | C[C@@H](CO)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5C[C@@H]([C@]4([C@@]3(CC2)C)C)O)(C)C)C)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: