(4bS,10R)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,10-diol
PubChem CID: 10496829
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| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4bS,10R)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,10-diol |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C21H32O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCQUMJYLWCSLLR-RWPZGMTISA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.231 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.768 |
| Compound Name | (4bS,10R)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,10-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 332.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.350100799999999 |
| Inchi | InChI=1S/C21H32O3/c1-12(2)13-10-14-15(22)11-16-20(3,4)8-7-9-21(16,5)17(14)18(23)19(13)24-6/h10,12,15-16,22-23H,7-9,11H2,1-6H3/t15-,16?,21+/m1/s1 |
| Smiles | CC(C)C1=C(C(=C2C(=C1)[C@@H](CC3[C@@]2(CCCC3(C)C)C)O)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients