[(4aS,9S,10R,10aS)-6-acetyloxy-10-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate
PubChem CID: 11650468
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 61.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(4aS,9S,10R,10aS)-6-acetyloxy-10-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 12.4 |
| Molecular Formula | C44H60O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BBCILNXOYDORQP-HGQKMWNXSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -7.586 |
| Rotatable Bond Count | 8.0 |
| Logd | 6.231 |
| Compound Name | [(4aS,9S,10R,10aS)-6-acetyloxy-10-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.444 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.444 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 668.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.452770289795918 |
| Inchi | InChI=1S/C44H60O5/c1-25(2)30-21-29-15-16-37-41(7,8)17-13-19-43(37,11)33(29)23-36(30)49-39-38(48-28(6)46)32-22-31(26(3)4)35(47-27(5)45)24-34(32)44(12)20-14-18-42(9,10)40(39)44/h15-16,21-26,37-40H,13-14,17-20H2,1-12H3/t37-,38-,39-,40-,43+,44+/m0/s1 |
| Smiles | CC(C)C1=C(C=C2C(=C1)C=C[C@@H]3[C@@]2(CCCC3(C)C)C)O[C@H]4[C@H](C5=CC(=C(C=C5[C@@]6([C@@H]4C(CCC6)(C)C)C)OC(=O)C)C(C)C)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glaucium Oxylobum (Plant) Rel Props:Source_db:cmaup_ingredients