[(4S,4aR,5R,6R,6aS,7S,11aS,11bR)-5-acetyloxy-6,7-dihydroxy-4,7,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-yl]methyl acetate
PubChem CID: 145957860
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| Compound Synonyms | CHEMBL4159689 |
|---|---|
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 739.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(4S,4aR,5R,6R,6aS,7S,11aS,11bR)-5-acetyloxy-6,7-dihydroxy-4,7,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C24H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XHMJROIKPPNNBQ-KEOVFREWSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.47 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.506 |
| Compound Name | [(4S,4aR,5R,6R,6aS,7S,11aS,11bR)-5-acetyloxy-6,7-dihydroxy-4,7,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 434.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 434.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.018134638709678 |
| Inchi | InChI=1S/C24H34O7/c1-13(25)30-12-22(3)8-6-9-23(4)16-11-17-15(7-10-29-17)24(5,28)18(16)19(27)20(21(22)23)31-14(2)26/h7,10,16,18-21,27-28H,6,8-9,11-12H2,1-5H3/t16-,18-,19+,20-,21-,22+,23+,24+/m0/s1 |
| Smiles | CC(=O)OC[C@]1(CCC[C@]2([C@H]1[C@H]([C@@H]([C@@H]3[C@@H]2CC4=C([C@@]3(C)O)C=CO4)O)OC(=O)C)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bowdichia Virgilioides (Plant) Rel Props:Source_db:cmaup_ingredients