[(3S,5R,8R,9S,10R,13R,14S,17S)-17-[(2R)-2-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
PubChem CID: 11636139
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,5R,8R,9S,10R,13R,14S,17S)-17-[(2R)-2-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 16.6 |
| Molecular Formula | C46H82O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IJUSRCSEEQJAIC-RGCNUXDKSA-N |
| Fcsp3 | 0.9347826086956522 |
| Logs | -8.146 |
| Rotatable Bond Count | 21.0 |
| Logd | 6.965 |
| Compound Name | [(3S,5R,8R,9S,10R,13R,14S,17S)-17-[(2R)-2-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 682.626 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 682.626 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 683.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -13.1286858 |
| Inchi | InChI=1S/C46H82O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-25-41(47)49-40-30-32-43(6)36-28-33-45(8)39(46(9,48)31-23-24-35(2)3)29-34-44(45,7)37(36)26-27-38(43)42(40,4)5/h36-40,48H,2,10-34H2,1,3-9H3/t36-,37+,38-,39-,40-,43+,44-,45+,46+/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@]4([C@@H]3CC[C@H]2C1(C)C)C)[C@@](C)(CCCC(=C)C)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asclepias Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lysimachia Clethroides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mimosa Tenuiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Paeonia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senna Sophera (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Thalictrum Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Trapa Bispinosa (Plant) Rel Props:Source_db:cmaup_ingredients