[(1R)-4-[18-[(2S,3R,5R)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-3,5,7,9,11,13,15-heptaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
PubChem CID: 163087370
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| Topological Polar Surface Area | 69.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R)-4-[18-[(2S,3R,5R)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-3,5,7,9,11,13,15-heptaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 9.3 |
| Molecular Formula | C42H56O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MWUUKEUNFHLTHL-TXZXUUBGSA-N |
| Fcsp3 | 0.5 |
| Logs | -7.052 |
| Rotatable Bond Count | 15.0 |
| Logd | 5.388 |
| Compound Name | [(1R)-4-[18-[(2S,3R,5R)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-3,5,7,9,11,13,15-heptaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 640.413 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.413 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 640.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 7.0 |
| Esol | -8.833511000000001 |
| Inchi | InChI=1S/C42H56O5/c1-29(18-14-19-31(3)22-23-39-33(5)24-38(46-36(8)44)27-41(39,9)10)16-12-13-17-30(2)20-15-21-32(4)40(45)28-42(11)34(6)25-37(47-42)26-35(7)43/h12-21,34,37-38H,24-28H2,1-11H3/t34-,37-,38-,42+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](O[C@@]1(C)CC(=O)C(=CC=CC(=CC=CC=C(C)C=CC=C(C)C#CC2=C(C[C@H](CC2(C)C)OC(=O)C)C)C)C)CC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Quinquegona (Plant) Rel Props:Source_db:cmaup_ingredients