[(E,4R)-5-[(1R,3R,4aS,8aS)-3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] acetate
PubChem CID: 49799348
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| Compound Synonyms | CHEMBL1173547 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 779.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(E,4R)-5-[(1R,3R,4aS,8aS)-3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C26H40O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SJLYWQVJQJFQKI-RCAHKWKJSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -4.547 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.304 |
| Compound Name | [(E,4R)-5-[(1R,3R,4aS,8aS)-3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 448.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.237320000000002 |
| Inchi | InChI=1S/C26H40O6/c1-16(10-13-30-18(3)27)22(31-19(4)28)14-21-17(2)23(32-20(5)29)15-24-25(6,7)11-9-12-26(21,24)8/h10,21-24H,2,9,11-15H2,1,3-8H3/b16-10+/t21-,22+,23+,24-,26+/m0/s1 |
| Smiles | C/C(=C\COC(=O)C)/[C@@H](C[C@H]1C(=C)[C@@H](C[C@@H]2[C@@]1(CCCC2(C)C)C)OC(=O)C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Sordida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all