Name | 2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene |
Wikidata | Q105188698 |
Mol. formula | C40H56 |
CAS registry number | - |
Mol. weight | 536.8741 |
Temporary LOTUS id | LTS0219851 |
Name | 2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene |
Canonical SMILES | CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C |
2D SMILES | CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C |
IUPAC name | 2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene |
InChI | InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3 |
InChIKey | OAIJSZIZWZSQBC-UHFFFAOYSA-N |
Deep SMILES | could not be computed |
Murcko Framework | not applicable |
Pathway | Superclass | Class |
Terpenoids | Carotenoids (C40) | Carotenoids (C40, Ψ-Ψ) |
Total atom number | 96 |
Heavy atom number | 40 |
Bond count | 39 |
Number of carbons | 40 |
Minimal number of rings | 0 |
Maximal number of rings | 0 |
NP-likeness score | 1 |
Alogp | 12.76 |
Alogp2 | 162.85 |
Apol | 107.7404 |
Bpol | 61.2196 |
EccentricConnectivityIndexDescriptor | 1834 |
FmfDescriptor | 0 |
Fsp3 | 0.35 |
FragmentComplexityDescriptor | 7465 |
PetitjeanNumber | 0.4839 |
LipinskiRuleOf5Failures | 3 |
WienerPathNumber | 8904 |
Xlogp | 14.586 |
ZagrebIndex | 170 |
TopoPSA | 0 |