(1S,4R,6R,7S,10R)-10-hydroxy-7-methyl-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12-oxatricyclo[5.3.2.01,6]dodecan-11-one
PubChem CID: 11327879
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 683.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,4R,6R,7S,10R)-10-hydroxy-7-methyl-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12-oxatricyclo[5.3.2.01,6]dodecan-11-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C21H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZJKAPNQKNPVKFU-XMLVFKAQSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -3.415 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.292 |
| Compound Name | (1S,4R,6R,7S,10R)-10-hydroxy-7-methyl-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12-oxatricyclo[5.3.2.01,6]dodecan-11-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 430.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9300628000000002 |
| Inchi | InChI=1S/C21H34O9/c1-19(2,29-17-16(26)15(25)14(24)11(9-22)28-17)10-4-7-21-12(8-10)20(3,30-18(21)27)6-5-13(21)23/h10-17,22-26H,4-9H2,1-3H3/t10-,11-,12+,13-,14-,15+,16-,17+,20+,21+/m1/s1 |
| Smiles | C[C@]12CC[C@H]([C@]3([C@H]1C[C@@H](CC3)C(C)(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O2)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients