2-Acetoxycaesaldekarine
PubChem CID: 44584001
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| Compound Synonyms | 2-acetoxycaesaldekarine, ((1R,2S,3S,4aR,11bS)-1,3-diacetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho(2,1-f)(1)benzofuran-2-yl) acetate, [(1R,2S,3S,4aR,11bS)-1,3-diacetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate, CHEMBL463937 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 854.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,2S,3S,4aR,11bS)-1,3-diacetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C26H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XOTNHMCJXKGKCN-RPEQPCMISA-N |
| Fcsp3 | 0.5769230769230769 |
| Logs | -4.545 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.499 |
| Compound Name | 2-Acetoxycaesaldekarine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 472.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 472.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.906893152941178 |
| Inchi | InChI=1S/C26H32O8/c1-13-17-8-10-26(30)24(5,6)22(33-15(3)28)21(32-14(2)27)23(34-16(4)29)25(26,7)19(17)12-20-18(13)9-11-31-20/h9,11-12,21-23,30H,8,10H2,1-7H3/t21-,22+,23-,25-,26+/m0/s1 |
| Smiles | CC1=C2CC[C@@]3([C@@](C2=CC4=C1C=CO4)([C@H]([C@H]([C@H](C3(C)C)OC(=O)C)OC(=O)C)OC(=O)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Crista (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eria Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Froggattii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pistacia Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all