[(1S,4aR,6S,6aR,10aR,11aS,11bS)-4a,6-dihydroxy-10a-methoxy-4,4,11b-trimethyl-7-methylidene-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
PubChem CID: 71725697
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| Compound Synonyms | CHEMBL2386707 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 844.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,4aR,6S,6aR,10aR,11aS,11bS)-4a,6-dihydroxy-10a-methoxy-4,4,11b-trimethyl-7-methylidene-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C23H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PNXUMPQOTPQZRA-VZPKLHRHSA-N |
| Fcsp3 | 0.7391304347826086 |
| Logs | -3.389 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.906 |
| Compound Name | [(1S,4aR,6S,6aR,10aR,11aS,11bS)-4a,6-dihydroxy-10a-methoxy-4,4,11b-trimethyl-7-methylidene-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 420.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.143712400000001 |
| Inchi | InChI=1S/C23H32O7/c1-12-14-9-18(26)30-22(14,28-6)10-15-19(12)16(25)11-23(27)20(3,4)8-7-17(21(15,23)5)29-13(2)24/h9,15-17,19,25,27H,1,7-8,10-11H2,2-6H3/t15-,16-,17-,19-,21-,22+,23+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3C[C@@]4(C(=CC(=O)O4)C(=C)[C@@H]3[C@H](C2)O)OC)C)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Minax (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all