[(2S,3R,4S,5R)-2-[[(1R,3aR,5aS,5bR,7aR,9S,11aR,11bR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hexadecanoate
PubChem CID: 162818375
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 85.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(2S,3R,4S,5R)-2-[[(1R,3aR,5aS,5bR,7aR,9S,11aR,11bR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 15.9 |
| Molecular Formula | C51H86O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBVIIZOMXOSKIV-HFIYWVGBSA-N |
| Fcsp3 | 0.9019607843137256 |
| Logs | -7.483 |
| Rotatable Bond Count | 20.0 |
| Logd | 6.598 |
| Compound Name | [(2S,3R,4S,5R)-2-[[(1R,3aR,5aS,5bR,7aR,9S,11aR,11bR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 794.642 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 794.642 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 795.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -13.448606599999998 |
| Inchi | InChI=1S/C51H86O6/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(53)57-45-44(54)38(34-52)55-46(45)56-41-28-30-49(7)39(47(41,4)5)27-31-51(9)40(49)25-24-37-43-36(35(2)3)26-29-48(43,6)32-33-50(37,51)8/h24,36,38-41,43-46,52,54H,2,10-23,25-34H2,1,3-9H3/t36-,38+,39-,40+,41-,43+,44-,45+,46+,48+,49-,50+,51+/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@H](O[C@@H]1O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@@H]5[C@@H](CC6)C(=C)C)C)C)C)C)CO)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agathosma Scaberula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Balanophora Harlandii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Biglandulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lupinus Cosentinii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Polemonium Caeruleum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Strychnos Ledermannii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Viburnum Davidii (Plant) Rel Props:Source_db:cmaup_ingredients