(1S,2S,3R,6R,7R,12R,15R,16S,19R,22S,23R,26S)-6,19-dihydroxy-12-methoxy-1,15,22,26-tetramethyl-4,21,24-trioxaheptacyclo[21.3.1.02,6.03,19.03,22.07,16.010,15]heptacosa-8,10-diene-5,14,20,25-tetrone
PubChem CID: 44577486
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL501438 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2S,3R,6R,7R,12R,15R,16S,19R,22S,23R,26S)-6,19-dihydroxy-12-methoxy-1,15,22,26-tetramethyl-4,21,24-trioxaheptacyclo[21.3.1.02,6.03,19.03,22.07,16.010,15]heptacosa-8,10-diene-5,14,20,25-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C29H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNFMRPSQYZBXBB-HNYOFVIESA-N |
| Fcsp3 | 0.7241379310344828 |
| Logs | -4.846 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.019 |
| Compound Name | (1S,2S,3R,6R,7R,12R,15R,16S,19R,22S,23R,26S)-6,19-dihydroxy-12-methoxy-1,15,22,26-tetramethyl-4,21,24-trioxaheptacyclo[21.3.1.02,6.03,19.03,22.07,16.010,15]heptacosa-8,10-diene-5,14,20,25-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 542.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5412022000000016 |
| Inchi | InChI=1S/C29H34O10/c1-13-20(31)37-19-12-24(13,2)21-28(35)17-7-6-14-10-15(36-5)11-18(30)25(14,3)16(17)8-9-27(34)22(32)38-26(19,4)29(21,27)39-23(28)33/h6-7,10,13,15-17,19,21,34-35H,8-9,11-12H2,1-5H3/t13-,15+,16+,17-,19-,21+,24-,25+,26+,27+,28-,29+/m1/s1 |
| Smiles | C[C@@H]1C(=O)O[C@@H]2C[C@]1([C@H]3[C@@]4([C@@H]5C=CC6=C[C@@H](CC(=O)[C@@]6([C@H]5CC[C@]7([C@]3([C@]2(OC7=O)C)OC4=O)O)C)OC)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Alkekengi (Plant) Rel Props:Source_db:cmaup_ingredients