(4bS,8aS,10S)-10-ethoxy-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol
PubChem CID: 21159053
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | MGAOUXBZMKOBML-BSRJHKFKSA-N |
| Fcsp3 | 0.7391304347826086 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Compound Name | (4bS,8aS,10S)-10-ethoxy-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.266 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 360.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4bS,8aS,10S)-10-ethoxy-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.944804830769231 |
| Inchi | InChI=1S/C23H36O3/c1-8-26-17-13-18-22(4,5)10-9-11-23(18,6)19-16(17)12-15(14(2)3)21(25-7)20(19)24/h12,14,17-18,24H,8-11,13H2,1-7H3/t17-,18-,23-/m0/s1 |
| Smiles | CCO[C@H]1C[C@@H]2[C@](CCCC2(C)C)(C3=C(C(=C(C=C13)C(C)C)OC)O)C |
| Xlogp | 6.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C23H36O3 |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients