Kairatenyl Palmitate
PubChem CID: 636841
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| Compound Synonyms | Kairatenyl Palmitate, [(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,8a,9,9,14b-octamethyl-1,2,3,4a,5,6,7,8,10,11,12,12a,14,14a-tetradecahydropicen-3-yl] hexadecanoate, ((3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,8a,9,9,14b-octamethyl-1,2,3,4a,5,6,7,8,10,11,12,12a,14,14a-tetradecahydropicen-3-yl) hexadecanoate, CHEMBL501102, 455253-27-7 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,8a,9,9,14b-octamethyl-1,2,3,4a,5,6,7,8,10,11,12,12a,14,14a-tetradecahydropicen-3-yl] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 17.1 |
| Molecular Formula | C46H80O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LFBNQDYKXBDQSB-LEZMQJCVSA-N |
| Fcsp3 | 0.9347826086956522 |
| Logs | -8.488 |
| Rotatable Bond Count | 16.0 |
| Logd | 7.295 |
| Compound Name | Kairatenyl 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -13.649392800000001 |
| Inchi | InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-25-40(47)48-39-29-31-43(6)37(42(39,4)5)28-32-46(9)38(43)27-26-36-35-24-23-30-41(2,3)44(35,7)33-34-45(36,46)8/h26,35,37-39H,10-25,27-34H2,1-9H3/t35-,37-,38+,39-,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]4CCCC5(C)C)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baccaurea Ramiflora (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Brachylaena Perrieri (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Brachylaena Ramiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all