(3R,3aR,11bR)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,11b-octahydrocyclopenta[a]anthracene
PubChem CID: 16083158
Connections displayed (default: 10).
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| Topological Polar Surface Area | 0.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,3aR,11bR)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,11b-octahydrocyclopenta[a]anthracene |
| Prediction Hob | 0.0 |
| Xlogp | 9.5 |
| Molecular Formula | C27H40 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RDBOKLTXJDYSFQ-ABMOCFRJSA-N |
| Fcsp3 | 0.7037037037037037 |
| Logs | -7.596 |
| Rotatable Bond Count | 5.0 |
| Logd | 7.077 |
| Compound Name | (3R,3aR,11bR)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,11b-octahydrocyclopenta[a]anthracene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.313 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.313 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 364.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.926369844444445 |
| Inchi | InChI=1S/C27H40/c1-18(2)9-8-10-19(3)25-13-14-26-24-17-21-11-6-7-12-22(21)20(4)23(24)15-16-27(25,26)5/h6,11,17-19,25-26H,7-10,12-16H2,1-5H3/t19-,25-,26+,27-/m1/s1 |
| Smiles | CC1=C2CCC=CC2=CC3=C1CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lathyrus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients