(4aS,10aS)-1,1,4a-trimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
PubChem CID: 21575445
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| Topological Polar Surface Area | 0.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 391.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,10aS)-1,1,4a-trimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene |
| Prediction Hob | 1.0 |
| Xlogp | 7.3 |
| Molecular Formula | C20H28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IDIWSEBYUXIQLJ-AZUAARDMSA-N |
| Fcsp3 | 0.6 |
| Logs | -6.713 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.868 |
| Compound Name | (4aS,10aS)-1,1,4a-trimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 268.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.219 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 268.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.2845528 |
| Inchi | InChI=1S/C20H28/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,9,13,18H,1,6,8,10-12H2,2-5H3/t18-,20+/m0/s1 |
| Smiles | CC(=C)C1=CC2=C(C=C1)[C@]3(CCCC([C@@H]3CC2)(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Minwanense (Plant) Rel Props:Source_db:cmaup_ingredients