[(2S,9R,13R,14S,15R,17R)-14-acetyloxy-16-hydroxy-4-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-15-yl] acetate
PubChem CID: 5318905
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| Topological Polar Surface Area | 125.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 971.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S,9R,13R,14S,15R,17R)-14-acetyloxy-16-hydroxy-4-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-15-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C25H34O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LTHDJUORLSBEHK-IRENTCTESA-N |
| Fcsp3 | 0.76 |
| Logs | -3.868 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.933 |
| Compound Name | [(2S,9R,13R,14S,15R,17R)-14-acetyloxy-16-hydroxy-4-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-15-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 478.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 478.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6802356000000014 |
| Inchi | InChI=1S/C25H34O9/c1-11-8-15(31-7)21(30)23(4)14(11)9-17-24(5)16(10-18(28)33-17)25(6,34-13(3)27)22(32-12(2)26)19(29)20(23)24/h8,11,14,16-17,19-20,22,29H,9-10H2,1-7H3/t11?,14?,16-,17-,19?,20?,22-,23+,24-,25+/m1/s1 |
| Smiles | CC1C=C(C(=O)[C@]2(C1C[C@@H]3[C@@]4(C2C([C@H]([C@@]([C@@H]4CC(=O)O3)(C)OC(=O)C)OC(=O)C)O)C)C)OC |
| 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