[(1S,3S,4aS,6aR,6bS,8aR,11R,12S,12aR,14aS,14bS)-1-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] hexadecanoate
PubChem CID: 54753312
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3S,4aS,6aR,6bS,8aR,11R,12S,12aR,14aS,14bS)-1-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 14.9 |
| Molecular Formula | C46H78O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DCFFXRHWUWIAHM-XVLYEGEHSA-N |
| Fcsp3 | 0.9130434782608696 |
| Logs | -3.975 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.219 |
| Compound Name | [(1S,3S,4aS,6aR,6bS,8aR,11R,12S,12aR,14aS,14bS)-1-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 694.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 694.59 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 695.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -12.461881199999997 |
| Inchi | InChI=1S/C46H78O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-39(49)50-38-31-37(48)46(9)36(42(38,4)5)25-27-45(8)41(46)35(47)30-34-40-33(3)32(2)24-26-43(40,6)28-29-44(34,45)7/h30,32-33,36-38,40-41,48H,10-29,31H2,1-9H3/t32-,33+,36+,37+,38+,40+,41+,43-,44-,45-,46-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@@H]([C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4[C@H]([C@@H](CC5)C)C)C)C)C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Heliotropium Glutinosum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Microglossa Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Narcissus Triandrus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Osmitopsis Osmitoides (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Tanacetum Praeteritum (Plant) Rel Props:Source_db:cmaup_ingredients