[(1R)-4-[(3E,5E,7E,9E,11E,13E,15E,19E,22S)-22-hydroxy-3,7,12,16,19,20-hexamethyl-17,24-dioxopentacosa-3,5,7,9,11,13,15,19-octaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
PubChem CID: 162801390
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| Topological Polar Surface Area | 80.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R)-4-[(3E,5E,7E,9E,11E,13E,15E,19E,22S)-22-hydroxy-3,7,12,16,19,20-hexamethyl-17,24-dioxopentacosa-3,5,7,9,11,13,15,19-octaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 9.8 |
| Molecular Formula | C42H56O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YOYILQOFXGRDNP-YEWAZTOLSA-N |
| Fcsp3 | 0.4523809523809524 |
| Logs | -5.427 |
| Rotatable Bond Count | 17.0 |
| Logd | 4.164 |
| Compound Name | [(1R)-4-[(3E,5E,7E,9E,11E,13E,15E,19E,22S)-22-hydroxy-3,7,12,16,19,20-hexamethyl-17,24-dioxopentacosa-3,5,7,9,11,13,15,19-octaen-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 | 2.0 |
| Total Bond Stereocenter Count | 8.0 |
| Esol | -8.997611000000001 |
| Inchi | InChI=1S/C42H56O5/c1-29(18-14-19-31(3)22-23-40-35(7)25-39(47-37(9)44)28-42(40,10)11)16-12-13-17-30(2)20-15-21-32(4)41(46)26-34(6)33(5)24-38(45)27-36(8)43/h12-21,38-39,45H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+,34-33+/t38-,39+/m0/s1 |
| Smiles | CC1=C(C(C[C@@H](C1)OC(=O)C)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)C/C(=C(\C)/C[C@@H](CC(=O)C)O)/C)/C)/C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 8.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Quinquegona (Plant) Rel Props:Source_db:cmaup_ingredients