[(2S,9R,13S,14R,15S,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate
PubChem CID: 5320145
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| Topological Polar Surface Area | 88.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 834.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S,9R,13S,14R,15S,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C24H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JFFUKRBVELYCPJ-RXDWHZEYSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -4.074 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.743 |
| Compound Name | [(2S,9R,13S,14R,15S,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 434.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.223079800000001 |
| Inchi | InChI=1S/C24H34O7/c1-11-8-16(28-6)22(27)24(5)14(11)9-17-23(4)15(10-18(26)31-17)12(2)19(29-7)20(21(23)24)30-13(3)25/h8,11-12,14-15,17,19-21H,9-10H2,1-7H3/t11?,12-,14?,15+,17-,19+,20?,21?,23-,24+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]2(C(C([C@H]1OC)OC(=O)C)[C@@]4(C(C3)C(C=C(C4=O)OC)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients