[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-hydroxyicosanoate
PubChem CID: 44566236
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL505160 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-hydroxyicosanoate |
| Prediction Hob | 0.0 |
| Xlogp | 18.6 |
| Molecular Formula | C50H88O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ICARYHRDZGVGOZ-JSZALBKCSA-N |
| Fcsp3 | 0.94 |
| Logs | -8.18 |
| Rotatable Bond Count | 21.0 |
| Logd | 7.577 |
| Compound Name | [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-hydroxyicosanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 736.673 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 736.673 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 737.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -14.742956200000002 |
| Inchi | InChI=1S/C50H88O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-38(51)36-44(52)53-43-30-32-48(7)41(46(43,4)5)29-33-50(9)42(48)27-26-40-45-39(37(2)3)28-31-47(45,6)34-35-49(40,50)8/h38-43,45,51H,2,10-36H2,1,3-9H3/t38?,39-,40+,41-,42+,43-,45+,47+,48-,49+,50+/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCCCC(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)C)C(=C)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Alchornea Floribunda (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Berberis Floribunda (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Berchemia Floribunda (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Bulbinella Floribunda (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Calycopteris Floribunda (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Cycopteris Floribunda (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Dioscorea Floribunda (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Eria Floribunda (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Fraxinus Floribunda (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Getonia Floribunda (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Holarrhena Antidysenterica (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Holarrhena Febrifuga (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Holarrhena Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Holarrhena Mitis (Plant) Rel Props:Reference: - 15. Outgoing r'ship
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