(1S,3R,5R,8Z,12R,13R)-12-hydroxy-5,13-dimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-ene-9-carbaldehyde
PubChem CID: 122196281
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| Compound Synonyms | CHEMBL3634660, BDBM50131220 |
|---|---|
| Topological Polar Surface Area | 59.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | Q9R1S4 |
| Iupac Name | (1S,3R,5R,8Z,12R,13R)-12-hydroxy-5,13-dimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-ene-9-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HFYSQTZIFVBRTC-GAYXFKQASA-N |
| Fcsp3 | 0.85 |
| Logs | -4.439 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.392 |
| Compound Name | (1S,3R,5R,8Z,12R,13R)-12-hydroxy-5,13-dimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-ene-9-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5329263999999996 |
| Inchi | InChI=1S/C20H32O4/c1-14(2)20-11-10-18(3,24-20)16(22)8-7-15(13-21)6-5-9-19(4)17(12-20)23-19/h6,13-14,16-17,22H,5,7-12H2,1-4H3/b15-6-/t16-,17-,18-,19-,20+/m1/s1 |
| Smiles | CC(C)[C@@]12CC[C@@](O1)([C@@H](CC/C(=C/CC[C@@]3([C@@H](C2)O3)C)/C=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all