(11S)-11-[(4-hydroxy-8,8-dimethyl-5-oxo-2-propan-2-yl-6,7-dihydrophenanthren-3-yl)oxy]-8,8-dimethyl-4-propan-2-yl-10,11-dihydro-9H-benzo[i][2]benzoxepine-1,3-dione
PubChem CID: 163035220
Connections displayed (default: 10).
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| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (11S)-11-[(4-hydroxy-8,8-dimethyl-5-oxo-2-propan-2-yl-6,7-dihydrophenanthren-3-yl)oxy]-8,8-dimethyl-4-propan-2-yl-10,11-dihydro-9H-benzo[i][2]benzoxepine-1,3-dione |
| Prediction Hob | 0.0 |
| Xlogp | 9.0 |
| Molecular Formula | C38H42O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ASBQJEOWXFNWMP-NDEPHWFRSA-N |
| Fcsp3 | 0.4473684210526316 |
| Logs | -3.818 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.472 |
| Compound Name | (11S)-11-[(4-hydroxy-8,8-dimethyl-5-oxo-2-propan-2-yl-6,7-dihydrophenanthren-3-yl)oxy]-8,8-dimethyl-4-propan-2-yl-10,11-dihydro-9H-benzo[i][2]benzoxepine-1,3-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 594.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.795219418181821 |
| Inchi | InChI=1S/C38H42O6/c1-19(2)23-17-21-9-11-25-31(27(39)13-15-37(25,5)6)29(21)33(40)34(23)43-28-14-16-38(7,8)26-12-10-22-18-24(20(3)4)35(41)44-36(42)30(22)32(26)28/h9-12,17-20,28,40H,13-16H2,1-8H3/t28-/m0/s1 |
| Smiles | CC(C)C1=CC2=C(C3=C(C=C2)C(CC[C@@H]3OC4=C(C=C5C=CC6=C(C5=C4O)C(=O)CCC6(C)C)C(C)C)(C)C)C(=O)OC1=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients