methyl (4aS,5R,6R,6aR,7S,11aS,11bR)-5,6-dihydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-7-carboxylate
PubChem CID: 101640159
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| Compound Synonyms | CHEMBL4168416 |
|---|---|
| Topological Polar Surface Area | 79.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (4aS,5R,6R,6aR,7S,11aS,11bR)-5,6-dihydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-7-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C21H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MTERRCUWEHAXPL-NZIWOHBDSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -4.009 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.785 |
| Compound Name | methyl (4aS,5R,6R,6aR,7S,11aS,11bR)-5,6-dihydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-7-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.258496892307694 |
| Inchi | InChI=1S/C21H30O5/c1-20(2)7-5-8-21(3)12-10-13-11(6-9-26-13)14(19(24)25-4)15(12)16(22)17(23)18(20)21/h6,9,12,14-18,22-23H,5,7-8,10H2,1-4H3/t12-,14+,15+,16+,17-,18-,21+/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1[C@H]([C@@H]([C@@H]3[C@@H]2CC4=C([C@H]3C(=O)OC)C=CO4)O)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bowdichia Virgilioides (Plant) Rel Props:Source_db:cmaup_ingredients