Lupenylpalmitat
PubChem CID: 15344196
Connections displayed (default: 10).
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| Compound Synonyms | Lupenylpalmitat |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,3aR,5aS,5bR,7aR,9S,11aR,11bR,13bS)-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,12,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 16.8 |
| Molecular Formula | C46H78O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RTBYELMSYZHHPE-WHTPURSXSA-N |
| Fcsp3 | 0.8913043478260869 |
| Logs | -8.306 |
| Rotatable Bond Count | 17.0 |
| Logd | 7.173 |
| Compound Name | Lupenylpalmitat |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 662.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 662.6 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 663.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -13.4448936 |
| Inchi | InChI=1S/C46H78O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(34(2)3)26-29-43(41,6)32-33-45(36,46)8/h24,35,37-39,41H,2,10-23,25-33H2,1,3-9H3/t35-,37-,38+,39-,41+,43+,44-,45+,46+/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4[C@@H](CC5)C(=C)C)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agathosma Scaberula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Biglandulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lupinus Cosentinii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Polemonium Caeruleum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Strychnos Ledermannii (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Viburnum Davidii (Plant) Rel Props:Source_db:cmaup_ingredients