Name | Salutaridine |
Wikidata | Q7406319 |
Mol. formula | C19H21NO4 |
CAS registry number | - |
Mol. weight | 327.3751 |
Temporary LOTUS id | LTS0157020 |
Name | Salutaridine |
Canonical SMILES | COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c42)C3=CC1=O |
2D SMILES | COC1=CC23CCN(C)C(Cc4ccc(OC)c(O)c42)C3=CC1=O |
IUPAC name | (1S,9R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,10,13-pentaen-12-one |
InChI | InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/t13-,19+/m1/s1 |
InChIKey | GVTRUVGBZQJVTF-YJYMSZOUSA-N |
Deep SMILES | could not be computed |
Murcko Framework | c1ccc2c(c1)CC3NCCC42C=CCC=C34 |
Pathway | Superclass | Class |
Alkaloids | Tyrosine alkaloids | Isoquinoline alkaloids |
Total atom number | 45 |
Heavy atom number | 24 |
Bond count | 27 |
Number of carbons | 19 |
Minimal number of rings | 4 |
Maximal number of rings | 10 |
NP-likeness score | 1.02 |
Alogp | 1.56 |
Alogp2 | 2.44 |
Apol | 51.7507 |
Bpol | 29.7273 |
EccentricConnectivityIndexDescriptor | 371 |
FmfDescriptor | 0.7083 |
Fsp3 | 0.4211 |
FragmentComplexityDescriptor | 1752.05 |
PetitjeanNumber | 0.4444 |
LipinskiRuleOf5Failures | 0 |
WienerPathNumber | 1104 |
Xlogp | 1.541 |
ZagrebIndex | 138 |
TopoPSA | 59 |