(1S,2S,6S,7S,8S)-7-hydroxy-2,6-dimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione
PubChem CID: 72705256
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2431473 |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 889.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2S,6S,7S,8S)-7-hydroxy-2,6-dimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | -2.5 |
| Molecular Formula | C21H28O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MDZGQAYJCGFSNC-FKBIRUNOSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -3.401 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.437 |
| Compound Name | (1S,2S,6S,7S,8S)-7-hydroxy-2,6-dimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 456.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.849852800000001 |
| Inchi | InChI=1S/C21H28O11/c1-18-8-30-17(28)19(18,2)16(27)20-5-11(23)32-21(18,20)4-3-9(20)7-29-15-14(26)13(25)12(24)10(6-22)31-15/h3,10,12-16,22,24-27H,4-8H2,1-2H3/t10-,12-,13+,14-,15-,16-,18-,19+,20+,21+/m1/s1 |
| Smiles | C[C@@]12COC(=O)[C@@]1([C@H]([C@@]34[C@@]2(CC=C3CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)C4)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Majus (Plant) Rel Props:Source_db:cmaup_ingredients