(2E)-2-[(1R,3R,5R,10R,14S)-14-hydroxy-3-[(1E,3E)-4-[(1R,2R,5S)-2-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclopentyl]-2-methylbuta-1,3-dienyl]-14-methyl-4,6-dioxatricyclo[8.4.0.01,5]tetradecan-11-ylidene]propanal
PubChem CID: 137654120
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| Compound Synonyms | CHEMBL4096565 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | MLRXRWCMXVLVFM-HRMJWAHMSA-N |
| Fcsp3 | 0.7666666666666667 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Compound Name | (2E)-2-[(1R,3R,5R,10R,14S)-14-hydroxy-3-[(1E,3E)-4-[(1R,2R,5S)-2-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclopentyl]-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 | 502.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.329 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 949.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 502.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2E)-2-[(1R,3R,5R,10R,14S)-14-hydroxy-3-[(1E,3E)-4-[(1R,2R,5S)-2-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclopentyl]-2-methylbuta-1,3-dienyl]-14-methyl-4,6-dioxatricyclo[8.4.0.01,5]tetradecan-11-ylidene]propanal |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 3.0 |
| Prediction Hob | 0.0 |
| Esol | -4.459990400000002 |
| Inchi | InChI=1S/C30H46O6/c1-19(9-10-25-24(27(3,4)32)12-13-28(25,5)33)16-21-17-30-23(8-7-15-35-26(30)36-21)22(20(2)18-31)11-14-29(30,6)34/h9-10,16,18,21,23-26,32-34H,7-8,11-15,17H2,1-6H3/b10-9+,19-16+,22-20+/t21-,23+,24-,25+,26+,28+,29-,30-/m0/s1 |
| Smiles | C/C(=C\[C@H]1C[C@]23[C@H](CCCO[C@@H]2O1)/C(=C(\C)/C=O)/CC[C@]3(C)O)/C=C/[C@@H]4[C@H](CC[C@@]4(C)O)C(C)(C)O |
| Xlogp | 2.9 |
| Defined Bond Stereocenter Count | 3.0 |
| Molecular Formula | C30H46O6 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Tectorum (Plant) Rel Props:Source_db:cmaup_ingredients