Betulin palmitate
PubChem CID: 11093655
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| Compound Synonyms | Betulin palmitate, 582315-55-7, [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-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] hexadecanoate, SCHEMBL2257652, AKOS022184813, FS-10046, CS-0023555 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-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] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 16.2 |
| Molecular Formula | C46H80O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NAXJLYBHSMUSAV-JGYMROJHSA-N |
| Fcsp3 | 0.9347826086956522 |
| Logs | -7.935 |
| Rotatable Bond Count | 18.0 |
| Logd | 7.017 |
| Compound Name | Betulin palmitate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 680.611 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 680.611 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 681.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -13.0684866 |
| Inchi | InChI=1S/C46H80O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)49-39-27-28-43(6)37(42(39,4)5)26-29-45(8)38(43)24-23-36-41-35(34(2)3)25-30-46(41,33-47)32-31-44(36,45)7/h35-39,41,47H,2,9-33H2,1,3-8H3/t35-,36+,37-,38+,39-,41+,43-,44+,45+,46+/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=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)CO)C(=C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Lutea (Plant) Rel Props:Source_db:cmaup_ingredients