methyl (1S,4S,5R,9R,12S,13R,14S)-12-acetyloxy-14-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate
PubChem CID: 163034074
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1S,4S,5R,9R,12S,13R,14S)-12-acetyloxy-14-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C23H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AXKGKFUYPFXADG-PBVLVACNSA-N |
| Fcsp3 | 0.8260869565217391 |
| Logs | -4.305 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.66 |
| Compound Name | methyl (1S,4S,5R,9R,12S,13R,14S)-12-acetyloxy-14-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6558178000000012 |
| Inchi | InChI=1S/C23H34O6/c1-14(25)28-17-11-16-20(2)8-6-9-21(3,19(26)27-5)15(20)7-10-23(16)13-22(17,4)18(12-24)29-23/h11,15,17-18,24H,6-10,12-13H2,1-5H3/t15-,17-,18+,20+,21+,22+,23-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C=C2[C@@]3(CCC[C@@]([C@H]3CC[C@]24C[C@]1([C@H](O4)CO)C)(C)C(=O)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients