[(1'S,2R,3R,3aS,4R,5S,5'R,5aR,9S,9aS,9bS)-4,5-diacetyloxy-3-ethoxy-5a-hydroxy-3,6,6,9a-tetramethyl-3'-oxospiro[1,3a,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-9-yl] acetate
PubChem CID: 73603952
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| Compound Synonyms | CHEMBL3092652 |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1'S,2R,3R,3aS,4R,5S,5'R,5aR,9S,9aS,9bS)-4,5-diacetyloxy-3-ethoxy-5a-hydroxy-3,6,6,9a-tetramethyl-3'-oxospiro[1,3a,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-9-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C28H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LEPXMWGGRCHJDM-JDIKISMWSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.718 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.828 |
| Compound Name | [(1'S,2R,3R,3aS,4R,5S,5'R,5aR,9S,9aS,9bS)-4,5-diacetyloxy-3-ethoxy-5a-hydroxy-3,6,6,9a-tetramethyl-3'-oxospiro[1,3a,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-9-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 552.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8848254000000026 |
| Inchi | InChI=1S/C28H40O11/c1-9-34-26(8)18-16(12-27(26)21-22(38-21)39-23(27)32)25(7)17(35-13(2)29)10-11-24(5,6)28(25,33)20(37-15(4)31)19(18)36-14(3)30/h16-22,33H,9-12H2,1-8H3/t16-,17-,18-,19+,20-,21-,22-,25-,26+,27-,28+/m0/s1 |
| Smiles | CCO[C@@]1([C@H]2[C@H](C[C@@]13[C@@H]4[C@@H](O4)OC3=O)[C@]5([C@H](CCC([C@@]5([C@H]([C@@H]2OC(=O)C)OC(=O)C)O)(C)C)OC(=O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Minax (Plant) Rel Props:Source_db:cmaup_ingredients