[(1S,2R,3R,3aS,5S,5aS,9aR,9bS)-1-hydroxy-3,6,6,9a-tetramethyl-2'-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,3'-furan]-5-yl] acetate
PubChem CID: 44561413
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| Compound Synonyms | CHEMBL515046 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,3R,3aS,5S,5aS,9aR,9bS)-1-hydroxy-3,6,6,9a-tetramethyl-2'-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,3'-furan]-5-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Is Pains | False |
| Molecular Formula | C22H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WBLPLQSOHQJUTK-QQADKGKESA-N |
| Fcsp3 | 0.8181818181818182 |
| Rotatable Bond Count | 2.0 |
| Compound Name | [(1S,2R,3R,3aS,5S,5aS,9aR,9bS)-1-hydroxy-3,6,6,9a-tetramethyl-2'-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,3'-furan]-5-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.225 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 376.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 376.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.637856600000001 |
| Inchi | InChI=1S/C22H32O5/c1-12-14-11-15(27-13(2)23)17-20(3,4)7-6-8-21(17,5)16(14)18(24)22(12)9-10-26-19(22)25/h9-10,12,14-18,24H,6-8,11H2,1-5H3/t12-,14+,15+,16-,17+,18+,21-,22+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2C[C@@H]([C@@H]3[C@@]([C@H]2[C@@H]([C@]14C=COC4=O)O)(CCCC3(C)C)C)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bowdichia Nitida (Plant) Rel Props:Source_db:cmaup_ingredients