(5S,9R,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
PubChem CID: 162900167
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 0.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (5S,9R,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene |
| Prediction Hob | 1.0 |
| Xlogp | 10.7 |
| Molecular Formula | C30H50 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SZLHPSKURYFPPQ-PUEKBMEESA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -7.449 |
| Rotatable Bond Count | 4.0 |
| Logd | 6.681 |
| Compound Name | (5S,9R,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.391 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.391 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 410.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.888726000000002 |
| Inchi | InChI=1S/C30H50/c1-21(2)11-9-12-22(3)23-15-19-30(8)25-13-14-26-27(4,5)17-10-18-28(26,6)24(25)16-20-29(23,30)7/h11,13,22-24,26H,9-10,12,14-20H2,1-8H3/t22-,23-,24+,26+,28-,29+,30-/m1/s1 |
| Smiles | C[C@H](CCC=C(C)C)[C@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCCC4(C)C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Digitalis Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients