[(1S,2S,5R,7R,8S,10S,11R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl] acetate
PubChem CID: 102004515
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| Compound Synonyms | Maoecrystal B, 96850-29-2 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 829.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2S,5R,7R,8S,10S,11R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C22H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KNRAGAKNFNKKQF-IOKUDCBOSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.218 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.357 |
| Compound Name | [(1S,2S,5R,7R,8S,10S,11R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8787520000000013 |
| Inchi | InChI=1S/C22H28O6/c1-11-13-5-6-14-20-10-27-22(26,21(14,9-13)18(11)28-12(2)23)17(25)16(20)19(3,4)8-7-15(20)24/h7-8,13-14,16-18,25-26H,1,5-6,9-10H2,2-4H3/t13-,14+,16-,17+,18-,20-,21+,22?/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C(=C)[C@@H]2CC[C@@H]3[C@]1(C2)C4([C@H]([C@H]5[C@@]3(CO4)C(=O)C=CC5(C)C)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rabdosia Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients