[(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] 2-tetracosoxyacetate
PubChem CID: 11958184
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL452786 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| 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] 2-tetracosoxyacetate |
| Prediction Hob | 0.0 |
| Xlogp | 22.4 |
| Molecular Formula | C56H100O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGQLAYOWNGCRKN-JMJIYHCFSA-N |
| Fcsp3 | 0.9464285714285714 |
| Logs | -8.865 |
| Rotatable Bond Count | 28.0 |
| Logd | 7.89 |
| 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] 2-tetracosoxyacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 820.767 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 820.767 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 821.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -17.203060599999997 |
| Inchi | InChI=1S/C56H100O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42-58-43-50(57)59-49-36-38-54(7)47(52(49,4)5)35-39-56(9)48(54)33-32-46-51-45(44(2)3)34-37-53(51,6)40-41-55(46,56)8/h45-49,51H,2,10-43H2,1,3-9H3/t45-,46+,47-,48+,49-,51+,53+,54-,55+,56+/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCOCC(=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 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Holarrhena Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all