Perhydropyrene
PubChem CID: 75524
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| Compound Synonyms | Perhydropyrene, Hexadecahydropyrene, 2435-85-0, Pyrene, hexadecahydro-, K5UZS47HQS, 1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene, NSC-66453, DTXSID70873304, NSC 66453, 16291-77-3, NSC66453, EINECS 219-429-1, MFCD00021664, UNII-K5UZS47HQS, Hexadecahydropyrene, 95%, DTXCID60820802, AKOS024391077, DB-243580, CS-0336252, H1576, NS00047645, T72144, Q2901351, 219-429-1 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 217.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Molecular Formula | C16H26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BYBPEZLZCGOWIS-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -6.19 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.268 |
| Compound Name | Perhydropyrene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.203 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.203 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 218.38 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1503808 |
| Inchi | InChI=1S/C16H26/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h11-16H,1-10H2 |
| Smiles | C1CC2CCC3CCCC4C3C2C(C1)CC4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all