[(1S,3R)-6-[(1R,4aS,4bS,8aR,10aS)-1,4b,8,8,10a-pentamethyl-2,7-dioxo-4a,5,6,8a,9,10-hexahydrophenanthren-1-yl]-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methyl-4-oxohexyl] acetate
PubChem CID: 100941987
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 90.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,3R)-6-[(1R,4aS,4bS,8aR,10aS)-1,4b,8,8,10a-pentamethyl-2,7-dioxo-4a,5,6,8a,9,10-hexahydrophenanthren-1-yl]-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methyl-4-oxohexyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C32H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBHJDRFDDJMSAD-VUWRITAYSA-N |
| Fcsp3 | 0.8125 |
| Logs | -4.193 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.329 |
| Compound Name | [(1S,3R)-6-[(1R,4aS,4bS,8aR,10aS)-1,4b,8,8,10a-pentamethyl-2,7-dioxo-4a,5,6,8a,9,10-hexahydrophenanthren-1-yl]-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methyl-4-oxohexyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 528.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.693026000000002 |
| Inchi | InChI=1S/C32H48O6/c1-19(18-22(37-20(2)33)27-29(5,6)38-27)21(34)12-16-32(9)26(36)11-10-24-30(7)15-14-25(35)28(3,4)23(30)13-17-31(24,32)8/h10-11,19,22-24,27H,12-18H2,1-9H3/t19-,22+,23+,24+,27-,30+,31+,32+/m1/s1 |
| Smiles | C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)OC(=O)C)C(=O)CC[C@]2(C(=O)C=C[C@@H]3[C@@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alisma Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients