(2Z)-2-[(1R,3S,5R,10R,14S)-14-hydroxy-3-[(1E,3E)-4-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-2-methylbuta-1,3-dienyl]-14-methyl-4,6-dioxatricyclo[8.4.0.01,5]tetradecan-11-ylidene]propanal
PubChem CID: 155519888
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| Compound Synonyms | CHEMBL4447814 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 946.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2Z)-2-[(1R,3S,5R,10R,14S)-14-hydroxy-3-[(1E,3E)-4-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-2-methylbuta-1,3-dienyl]-14-methyl-4,6-dioxatricyclo[8.4.0.01,5]tetradecan-11-ylidene]propanal |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C30H44O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ULPDGPJJKVQNSL-DMSXMBBHSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.838 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.512 |
| Compound Name | (2Z)-2-[(1R,3S,5R,10R,14S)-14-hydroxy-3-[(1E,3E)-4-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-2-methylbuta-1,3-dienyl]-14-methyl-4,6-dioxatricyclo[8.4.0.01,5]tetradecan-11-ylidene]propanal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.186197400000002 |
| Inchi | InChI=1S/C30H44O5/c1-19(2)23-11-13-28(5,32)25(23)10-9-20(3)16-22-17-30-26(8-7-15-34-27(30)35-22)24(21(4)18-31)12-14-29(30,6)33/h9-10,16,18,22-23,25-27,32-33H,1,7-8,11-15,17H2,2-6H3/b10-9+,20-16+,24-21-/t22-,23+,25+,26-,27-,28+,29+,30+/m1/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]([C@H]1/C=C/C(=C/[C@@H]2C[C@]34[C@H](CCCO[C@@H]3O2)/C(=C(/C)\C=O)/CC[C@]4(C)O)/C)(C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Domestica (Plant) Rel Props:Source_db:cmaup_ingredients