(8R,9S,13R,17R)-17-(5,6-dimethylhept-6-en-2-yl)-9-ethyl-4,4,13,14-tetramethyl-1,2,5,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 5316255
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (8R,9S,13R,17R)-17-(5,6-dimethylhept-6-en-2-yl)-9-ethyl-4,4,13,14-tetramethyl-1,2,5,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 11.0 |
| Molecular Formula | C32H54O |
| Prediction Swissadme | 0.0 |
| Inchi Key | FGNWCYYZFNFGTP-ZKRZSAGZSA-N |
| Fcsp3 | 0.90625 |
| Logs | -7.17 |
| Rotatable Bond Count | 6.0 |
| Logd | 6.445 |
| Compound Name | (8R,9S,13R,17R)-17-(5,6-dimethylhept-6-en-2-yl)-9-ethyl-4,4,13,14-tetramethyl-1,2,5,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.417 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.417 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 454.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.1936546 |
| Inchi | InChI=1S/C32H54O/c1-10-32-20-19-30(8)24(23(5)12-11-22(4)21(2)3)17-18-31(30,9)27(32)15-13-25-26(32)14-16-28(33)29(25,6)7/h22-27H,2,10-20H2,1,3-9H3/t22?,23?,24-,25?,26?,27+,30-,31?,32+/m1/s1 |
| Smiles | CC[C@@]12CC[C@@]3([C@H](CCC3([C@@H]1CCC4C2CCC(=O)C4(C)C)C)C(C)CCC(C)C(=C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients