(2S,9R,13R,14R,17S)-16-hydroxy-4-methoxy-2,6,14,17-tetramethyl-14-(5-oxooxolane-3-carbonyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione
PubChem CID: 5320151
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,9R,13R,14R,17S)-16-hydroxy-4-methoxy-2,6,14,17-tetramethyl-14-(5-oxooxolane-3-carbonyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C26H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BIJFTRIMTHYJOV-RKLJHHTFSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -6.087 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.656 |
| Compound Name | (2S,9R,13R,14R,17S)-16-hydroxy-4-methoxy-2,6,14,17-tetramethyl-14-(5-oxooxolane-3-carbonyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 474.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7119100000000014 |
| Inchi | InChI=1S/C26H34O8/c1-12-6-16(32-5)23(31)25(3)14(12)8-18-26(4)17(9-20(29)34-18)24(2,10-15(27)21(25)26)22(30)13-7-19(28)33-11-13/h6,12-15,17-18,21,27H,7-11H2,1-5H3/t12?,13?,14?,15?,17-,18+,21?,24+,25-,26+/m0/s1 |
| Smiles | CC1C=C(C(=O)[C@]2(C1C[C@@H]3[C@@]4(C2C(C[C@@]([C@@H]4CC(=O)O3)(C)C(=O)C5CC(=O)OC5)O)C)C)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients