Hopenyl Palmitate
PubChem CID: 44575981
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| Compound Synonyms | hopenyl palmitate, ((3S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta(a)chrysen-9-yl) hexadecanoate, [(3S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] hexadecanoate, CHEMBL507015 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 17.8 |
| Molecular Formula | C46H80O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HABFHSNAEWDJCC-CBFBYORPSA-N |
| Fcsp3 | 0.9347826086956522 |
| Logs | -8.308 |
| Rotatable Bond Count | 17.0 |
| Logd | 7.058 |
| Compound Name | Hopenyl Palmitate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 664.616 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 664.616 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 665.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -14.0369928 |
| Inchi | InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-41(47)48-40-29-31-44(7)37(42(40,4)5)28-33-46(9)39(44)25-24-38-43(6)30-26-35(34(2)3)36(43)27-32-45(38,46)8/h35-40H,2,10-33H2,1,3-9H3/t35-,36+,37+,38?,39-,40+,43+,44+,45-,46-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CCC4[C@]5(CC[C@@H]([C@@H]5CC[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 Brachylaena Ramiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all