[(1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-3a-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-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-9-yl] acetate
PubChem CID: 76310267
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| Compound Synonyms | CHEMBL3109393 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 910.0 |
| 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)-3a-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-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-9-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C32H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BTAALXMBRLUESG-QATLPOCJSA-N |
| Fcsp3 | 0.90625 |
| Logs | -5.008 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.911 |
| Compound Name | [(1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-3a-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-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-9-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 500.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.409036800000003 |
| Inchi | InChI=1S/C32H52O4/c1-20(18-33)22-10-15-32(19-34)17-16-30(6)23(27(22)32)8-9-25-29(5)13-12-26(36-21(2)35)28(3,4)24(29)11-14-31(25,30)7/h22-27,33-34H,1,8-19H2,2-7H3/t22-,23+,24-,25+,26+,27+,29-,30+,31+,32+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)CO)C(=C)CO)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
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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:Reference: - 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
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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: