[(3S,4aR,6aR,6bS,8aR,12aR,14R,14aR,14bS)-14-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] hexadecanoate
PubChem CID: 163029636
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,4aR,6aR,6bS,8aR,12aR,14R,14aR,14bS)-14-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 15.9 |
| Molecular Formula | C46H80O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MZCWZFGMZBBWMX-PTDNXPPXSA-N |
| Fcsp3 | 0.9347826086956522 |
| Logs | -8.166 |
| Rotatable Bond Count | 16.0 |
| Logd | 7.06 |
| Compound Name | [(3S,4aR,6aR,6bS,8aR,12aR,14R,14aR,14bS)-14-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] hexadecanoate |
| 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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -13.049286599999999 |
| Inchi | InChI=1S/C46H80O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-39(48)49-38-25-26-44(7)37(42(38,4)5)24-27-46(9)40(44)36(47)32-34-35-33-41(2,3)28-29-43(35,6)30-31-45(34,46)8/h32,35-38,40,47H,10-31,33H2,1-9H3/t35-,36+,37-,38-,40+,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]2[C@@H](C=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Formosanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pinus Monophylla (Plant) Rel Props:Source_db:cmaup_ingredients