LOTUS: Natural Products Online

Q82095113

[object Object]

Name	18-ethyl-10-(methoxycarbonyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraen-14-ium-14-olate
Wikidata	Q82095113
Mol. formula	C20H24N2O3
CAS registry number	-
Mol. weight	340.4169

Representations

Temporary LOTUS id	LTS0055566
Name	18-ethyl-10-(methoxycarbonyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraen-14-ium-14-olate
Canonical SMILES	CCC1C2CC[N+]3([O-])CCC4(C(=C2C(=O)OC)Nc2ccccc24)C13
2D SMILES	CCC1C2CC[N+]3([O-])CCC4(C(=C2C(=O)OC)Nc2ccccc24)C13
IUPAC name	18-ethyl-10-(methoxycarbonyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraen-14-ium-14-olate
InChI	InChI=1S/C20H24N2O3/c1-3-12-13-8-10-22(24)11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)25-2/h4-7,12-13,18,21H,3,8-11H2,1-2H3
InChIKey	YNCJDBRZKNLHIH-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	c1ccc2c(c1)NC3=CC4CCN5CCC32C5C4

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Strempeliopsis	Strempeliopsis strempelioides

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Melodinus	Melodinus hemsleyanus

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Loganiaceae	Strychnos	Strychnos mitis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Tabernaemontana	Tabernaemontana pachysiphon

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Tabernaemontana	Tabernaemontana pachysiphon

Chemical ontology

Pathway	Superclass	Class
-	-	-

Molecular Properties

Total atom number	49
Heavy atom number	25
Bond count	29
Number of carbons	20
Minimal number of rings	5
Maximal number of rings	18

Molecular Descriptors

NP-likeness score	1.04
Alogp	2.23
Alogp2	4.99
Apol	55.809
Bpol	32.049
EccentricConnectivityIndexDescriptor	371
FmfDescriptor	0.72
Fsp3	0.55
FragmentComplexityDescriptor	2209.05
PetitjeanNumber	0.375
LipinskiRuleOf5Failures	0
WienerPathNumber	1153
Xlogp	2.843
ZagrebIndex	152
TopoPSA	61.39