(1S,4aR,6S,6aR,7S,11aS,11bS)-1-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylic acid
PubChem CID: 24205117
Connections displayed (default: 10).
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| Compound Synonyms | NSC734355, NSC-734355 |
|---|---|
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4aR,6S,6aR,7S,11aS,11bS)-1-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C22H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KBZHBWNGYVPFTP-SSWVEASGSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -3.462 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.389 |
| Compound Name | (1S,4aR,6S,6aR,7S,11aS,11bS)-1-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 406.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5938312068965526 |
| Inchi | InChI=1S/C22H30O7/c1-11(23)29-16-5-7-20(2,3)22(27)10-14(24)18-13(21(16,22)4)9-15-12(6-8-28-15)17(18)19(25)26/h6,8,13-14,16-18,24,27H,5,7,9-10H2,1-4H3,(H,25,26)/t13-,14-,16-,17+,18-,21-,22+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@H]([C@@H]3[C@H](C2)O)C(=O)O)C)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eria Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Froggattii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pistacia Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients