(1R,2S,5S,8R,9R,10S,11R,15S,16S,18R)-16-butoxy-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
PubChem CID: 11561169
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2407384 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 810.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2S,5S,8R,9R,10S,11R,15S,16S,18R)-16-butoxy-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C24H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HFOYBPKZZDOLDW-NEUQYWNHSA-N |
| Fcsp3 | 0.875 |
| Logs | -4.478 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.025 |
| Compound Name | (1R,2S,5S,8R,9R,10S,11R,15S,16S,18R)-16-butoxy-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1330790000000004 |
| Inchi | InChI=1S/C24H36O7/c1-5-6-11-30-20-22-14-8-7-13-12(2)17(26)23(14,18(13)27)24(29,31-20)19(28)16(22)21(3,4)10-9-15(22)25/h13-16,18-20,25,27-29H,2,5-11H2,1,3-4H3/t13-,14-,15-,16+,18+,19-,20-,22-,23-,24-/m0/s1 |
| Smiles | CCCCO[C@@H]1[C@]23[C@@H]4CC[C@@H]5[C@H]([C@]4(C(=O)C5=C)[C@@](O1)([C@H]([C@@H]2C(CC[C@@H]3O)(C)C)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients