(3R,3aS,5aS,10aS,10bS)-5a,8-dimethyl-10-oxo-3-propan-2-yl-2,3,4,5,10a,10b-hexahydro-1H-cyclohepta[g]indene-3a-carboxylic acid
PubChem CID: 21668789
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| Compound Synonyms | CHEMBL480080 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 600.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,3aS,5aS,10aS,10bS)-5a,8-dimethyl-10-oxo-3-propan-2-yl-2,3,4,5,10a,10b-hexahydro-1H-cyclohepta[g]indene-3a-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DWLMDEDVSJIZSQ-XCVIRLNASA-N |
| Fcsp3 | 0.7 |
| Logs | -3.813 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.088 |
| Compound Name | (3R,3aS,5aS,10aS,10bS)-5a,8-dimethyl-10-oxo-3-propan-2-yl-2,3,4,5,10a,10b-hexahydro-1H-cyclohepta[g]indene-3a-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4041342 |
| Inchi | InChI=1S/C20H28O3/c1-12(2)14-5-6-15-17-16(21)11-13(3)7-8-19(17,4)9-10-20(14,15)18(22)23/h7-8,11-12,14-15,17H,5-6,9-10H2,1-4H3,(H,22,23)/t14-,15+,17-,19-,20+/m1/s1 |
| Smiles | CC1=CC(=O)[C@H]2[C@@H]3CC[C@@H]([C@]3(CC[C@]2(C=C1)C)C(=O)O)C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Azorella Compacta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Deutzia Compacta (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Protea Compacta (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Thuja Compacta (Plant) Rel Props:Reference: