(4aS)-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
PubChem CID: 11043305
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| Topological Polar Surface Area | 0.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 353.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4aS)-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Is Pains | False |
| Molecular Formula | C19H26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZPQHNIHJSIZREW-NNBQYGFHSA-N |
| Fcsp3 | 0.5789473684210527 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (4aS)-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.203 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 254.203 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 254.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.276869610526315 |
| Inchi | InChI=1S/C19H26/c1-13(2)15-7-10-18-16(12-15)8-9-17-14(3)6-5-11-19(17,18)4/h7,10,12-13,17H,3,5-6,8-9,11H2,1-2,4H3/t17?,19-/m0/s1 |
| Smiles | CC(C)C1=CC2=C(C=C1)[C@]3(CCCC(=C)C3CC2)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pinus Koraiensis (Plant) Rel Props:Source_db:cmaup_ingredients