[(3R,4S,6R)-6-[(1S,2R,2'R,4S,4aS,4bS,8aR,10aS)-2'-ethyl-4-hydroxy-1,4b,8,8,10a-pentamethyl-7-oxospiro[3,4,4a,5,6,8a,9,10-octahydro-1H-phenanthrene-2,3'-oxirane]-2'-yl]-2,4-dihydroxy-2-methylheptan-3-yl] acetate
PubChem CID: 162841486
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| Topological Polar Surface Area | 117.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 991.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(3R,4S,6R)-6-[(1S,2R,2'R,4S,4aS,4bS,8aR,10aS)-2'-ethyl-4-hydroxy-1,4b,8,8,10a-pentamethyl-7-oxospiro[3,4,4a,5,6,8a,9,10-octahydro-1H-phenanthrene-2,3'-oxirane]-2'-yl]-2,4-dihydroxy-2-methylheptan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C32H54O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DXHXVRJBMFUTIW-ODMFWBJTSA-N |
| Fcsp3 | 0.9375 |
| Logs | -4.161 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.625 |
| Compound Name | [(3R,4S,6R)-6-[(1S,2R,2'R,4S,4aS,4bS,8aR,10aS)-2'-ethyl-4-hydroxy-1,4b,8,8,10a-pentamethyl-7-oxospiro[3,4,4a,5,6,8a,9,10-octahydro-1H-phenanthrene-2,3'-oxirane]-2'-yl]-2,4-dihydroxy-2-methylheptan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.387 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 550.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.662617400000002 |
| Inchi | InChI=1S/C32H54O7/c1-11-31(18(2)16-21(34)26(28(7,8)37)38-20(4)33)32(39-31)17-22(35)25-29(9,19(32)3)14-12-23-27(5,6)24(36)13-15-30(23,25)10/h18-19,21-23,25-26,34-35,37H,11-17H2,1-10H3/t18-,19+,21+,22+,23+,25-,26-,29-,30+,31-,32-/m1/s1 |
| Smiles | CC[C@]1([C@@]2(O1)C[C@@H]([C@@H]3[C@@]([C@@H]2C)(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)O)[C@H](C)C[C@@H]([C@H](C(C)(C)O)OC(=O)C)O |
| 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