Q105121255

[object Object]
Name5,9,17-trimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.0²,⁶.0⁷,¹¹.0¹³,¹⁸]icosa-1(20),2(6),4,7(11),9,12,14,16,18-nonaene
WikidataQ105121255
Mol. formulaC20H15NO2
CAS registry number-
Mol. weight301.3393

Representations

Temporary LOTUS idLTS0106867
Name5,9,17-trimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.0²,⁶.0⁷,¹¹.0¹³,¹⁸]icosa-1(20),2(6),4,7(11),9,12,14,16,18-nonaene
Canonical SMILESCc1nc2c(o1)c1c(C)coc1c1ccc3c(C)cccc3c12
2D SMILESCc1nc2c(o1)c1c(C)coc1c1ccc3c(C)cccc3c12
IUPAC name5,9,17-trimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.0²,⁶.0⁷,¹¹.0¹³,¹⁸]icosa-1(20),2(6),4,7(11),9,12,14,16,18-nonaene
InChIInChI=1S/C20H15NO2/c1-10-5-4-6-14-13(10)7-8-15-17(14)18-20(23-12(3)21-18)16-11(2)9-22-19(15)16/h4-9H,1-3H3
InChIKeyIVRVVMSJCWUYKG-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkn1coc2c1c3c4ccccc4ccc3c5occc25

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Salvia  Salvia trijuga Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsFuranoabietane diterpenoids

Molecular Properties

Total atom number38
Heavy atom number23
Bond count27
Number of carbons20
Minimal number of rings5
Maximal number of rings17

Molecular Descriptors

NP-likeness score 1
Alogp4.75
Alogp222.57
Apol 47.9059
Bpol 21.5501
EccentricConnectivityIndexDescriptor 366
FmfDescriptor 0.8696
Fsp3 0.15
FragmentComplexityDescriptor 1258.03
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber990
Xlogp 4.636
ZagrebIndex 138
TopoPSA 39.17