(1R,4aR,4bS)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
PubChem CID: 25202082
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| Topological Polar Surface Area | 40.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4aR,4bS)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C20H29O2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | KGMSWPSAVZAMKR-RMGPQRKISA-M |
| Fcsp3 | 0.75 |
| Logs | -4.456 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.822 |
| Compound Name | (1R,4aR,4bS)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 301.217 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 301.217 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 301.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.73799 |
| Inchi | InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,16-17H,5-11H2,1-4H3,(H,21,22)/p-1/t16-,17?,19+,20+/m0/s1 |
| Smiles | CC(=C1CC[C@H]2C(=C1)CCC3[C@@]2(CCC[C@@]3(C)C(=O)[O-])C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pinus Koraiensis (Plant) Rel Props:Source_db:cmaup_ingredients