Domesticulide B
PubChem CID: 49798884
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| Compound Synonyms | DOMESTICULIDE B, methyl (2S)-2-((1R,2R)-2-((1S,4aS,8aS)-1-(furan-3-yl)-4a-hydroxy-8a-methyl-5-methylidene-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl)-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl)-2-acetyloxyacetate, methyl (2S)-2-[(1R,2R)-2-[(1S,4aS,8aS)-1-(furan-3-yl)-4a-hydroxy-8a-methyl-5-methylidene-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]-2-acetyloxyacetate, CHEMBL1170101, 915202-50-5 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (2S)-2-[(1R,2R)-2-[(1S,4aS,8aS)-1-(furan-3-yl)-4a-hydroxy-8a-methyl-5-methylidene-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]-2-acetyloxyacetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C29H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VTJUVXVINSZWCE-VKVVPKBXSA-N |
| Fcsp3 | 0.5862068965517241 |
| Logs | -4.761 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.062 |
| Compound Name | Domesticulide B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 528.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.592276021052633 |
| Inchi | InChI=1S/C29H36O9/c1-16-19(8-12-28(6)24(18-10-13-36-15-18)38-21(32)14-29(16,28)34)27(5)11-9-20(31)26(3,4)23(27)22(25(33)35-7)37-17(2)30/h9-11,13,15,19,22-24,34H,1,8,12,14H2,2-7H3/t19?,22-,23-,24-,27+,28-,29-/m0/s1 |
| Smiles | CC(=O)O[C@@H]([C@@H]1[C@@](C=CC(=O)C1(C)C)(C)C2CC[C@]3([C@@H](OC(=O)C[C@@]3(C2=C)O)C4=COC=C4)C)C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lansium Domesticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all