(1S,2R,3R,4R,7S,10S,12R,14S,15R,17R,19S,20R)-3,4,10,20-tetrahydroxy-15-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]-2,7,14,20-tetramethyl-6,11,18-trioxahexacyclo[10.8.0.02,10.03,7.014,19.017,19]icos-8-en-5-one
PubChem CID: 155523614
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| Compound Synonyms | CHEMBL4454691 |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2R,3R,4R,7S,10S,12R,14S,15R,17R,19S,20R)-3,4,10,20-tetrahydroxy-15-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]-2,7,14,20-tetramethyl-6,11,18-trioxahexacyclo[10.8.0.02,10.03,7.014,19.017,19]icos-8-en-5-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C26H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MJPYGBRZNACAPV-MBTMYRARSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -3.531 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.476 |
| Compound Name | (1S,2R,3R,4R,7S,10S,12R,14S,15R,17R,19S,20R)-3,4,10,20-tetrahydroxy-15-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]-2,7,14,20-tetramethyl-6,11,18-trioxahexacyclo[10.8.0.02,10.03,7.014,19.017,19]icos-8-en-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 520.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2359922000000014 |
| Inchi | InChI=1S/C26H32O11/c1-20-10-13-16(22(3)24(31,35-13)7-6-21(2)25(22,32)17(27)19(29)37-21)23(4,30)26(20)14(36-26)9-12(20)11-8-15(33-5)34-18(11)28/h6-8,12-17,27,30-32H,9-10H2,1-5H3/t12-,13+,14+,15-,16+,17-,20-,21-,22-,23+,24-,25+,26+/m0/s1 |
| Smiles | C[C@@]12C[C@@H]3[C@H]([C@]4([C@@](O3)(C=C[C@]5([C@@]4([C@H](C(=O)O5)O)O)C)O)C)[C@@]([C@@]16[C@H](O6)C[C@H]2C7=C[C@H](OC7=O)OC)(C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Toona Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients