(1S,2S,5S,6S,8R,9R,10R,13R,17S)-6,9-dihydroxy-6-(hydroxymethyl)-1,13-dimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one
PubChem CID: 45272496
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| Compound Synonyms | CHEMBL559233 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2S,5S,6S,8R,9R,10R,13R,17S)-6,9-dihydroxy-6-(hydroxymethyl)-1,13-dimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Is Pains | False |
| Molecular Formula | C20H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZYXMLFBHDMOYPT-XLTSCHSJSA-N |
| Fcsp3 | 0.95 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (1S,2S,5S,6S,8R,9R,10R,13R,17S)-6,9-dihydroxy-6-(hydroxymethyl)-1,13-dimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.209 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 350.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1249210000000005 |
| Inchi | InChI=1S/C20H30O5/c1-17-6-3-7-18(2)14(17)13(25-16(18)23)15(22)19-8-11(4-5-12(17)19)20(24,9-19)10-21/h11-15,21-22,24H,3-10H2,1-2H3/t11-,12-,13+,14-,15-,17-,18+,19+,20+/m0/s1 |
| Smiles | C[C@@]12CCC[C@@]3([C@H]1[C@H]([C@@H]([C@]45[C@H]2CC[C@@H](C4)[C@@](C5)(CO)O)O)OC3=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Nil (Plant) Rel Props:Source_db:cmaup_ingredients