methyl (1S,2S,5S,7S,8S,9R,10S)-5-(furan-3-yl)-7,9-dimethyl-3-oxo-8-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4,11-dioxatricyclo[7.2.1.02,7]dodecane-10-carboxylate
PubChem CID: 10053384
Connections displayed (default: 10).
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| Topological Polar Surface Area | 174.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 915.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl (1S,2S,5S,7S,8S,9R,10S)-5-(furan-3-yl)-7,9-dimethyl-3-oxo-8-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4,11-dioxatricyclo[7.2.1.02,7]dodecane-10-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C27H38O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HQCSSBYQDUJZEE-TYEUQHTQSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -3.536 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.755 |
| Compound Name | methyl (1S,2S,5S,7S,8S,9R,10S)-5-(furan-3-yl)-7,9-dimethyl-3-oxo-8-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4,11-dioxatricyclo[7.2.1.02,7]dodecane-10-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 554.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.151023594871796 |
| Inchi | InChI=1S/C27H38O12/c1-26-9-14(13-6-8-35-12-13)38-23(32)18(26)15-10-27(2,22(37-15)24(33)34-3)17(26)5-4-7-36-25-21(31)20(30)19(29)16(11-28)39-25/h6,8,12,14-22,25,28-31H,4-5,7,9-11H2,1-3H3/t14-,15-,16+,17-,18-,19+,20-,21+,22+,25+,26-,27+/m0/s1 |
| Smiles | C[C@@]12C[C@H](OC(=O)[C@@H]1[C@@H]3C[C@]([C@H]2CCCO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)([C@H](O3)C(=O)OC)C)C5=COC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients