(12S,13S)-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-18-carbaldehyde
PubChem CID: 10087475
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| Topological Polar Surface Area | 60.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (12S,13S)-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-18-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NSNGIRMJTMEZBF-CIROCXEYSA-N |
| Fcsp3 | 0.45 |
| Logs | -4.62 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.484 |
| Compound Name | (12S,13S)-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-18-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1672320000000007 |
| Inchi | InChI=1S/C20H18O4/c1-18(10-21)13-7-8-19(2)14(13)9-15-16(22)11-5-3-4-6-12(11)17(23)20(15,18)24-19/h3-6,9-10,13-14H,7-8H2,1-2H3/t13-,14-,18?,19?,20?/m0/s1 |
| Smiles | CC12CC[C@H]3[C@@H]1C=C4C(=O)C5=CC=CC=C5C(=O)C4(C3(C)C=O)O2 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stereospermum Kunthianum (Plant) Rel Props:Source_db:cmaup_ingredients