Q104992082

[object Object]
Name(1r,13r,15r,18s)-9,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.0¹,¹³.0²,¹⁰.0⁴,⁸]nonadeca-2,4(8),9,16-tetraen-18-yl acetate
WikidataQ104992082
Mol. formulaC20H23NO6
CAS registry number-
Mol. weight373.4005

Representations

Temporary LOTUS idLTS0081298
Name(1r,13r,15r,18s)-9,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.0¹,¹³.0²,¹⁰.0⁴,⁸]nonadeca-2,4(8),9,16-tetraen-18-yl acetate
Canonical SMILESCOc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@H]1N(C2)C[C@H]3OC(C)=O
2D SMILESCOc1c2c(cc3c1OCO3)C13C=CC(OC)CC1N(C2)CC3OC(C)=O
IUPAC name(1R,13R,15R,18S)-9,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.0¹,¹³.0²,¹⁰.0⁴,⁸]nonadeca-2,4(8),9,16-tetraen-18-yl acetate
InChIInChI=1S/C20H23NO6/c1-11(22)27-17-9-21-8-13-14(7-15-19(18(13)24-3)26-10-25-15)20(17)5-4-12(23-2)6-16(20)21/h4-5,7,12,16-17H,6,8-10H2,1-3H3/t12-,16+,17+,20+/m0/s1
InChIKeyDZXAUWNEDZVVNU-XZVYQEECSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2cc3c(cc2OC1)C45C=CCCC5N(C3)CC4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Amaryllidaceae  Brunsvigia  Brunsvigia josephinae Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Amaryllidaceae  Nerine  Nerine bowdenii Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsTyrosine alkaloidsAmarylidaceae alkaloids

Molecular Properties

Total atom number50
Heavy atom number27
Bond count31
Number of carbons20
Minimal number of rings5
Maximal number of rings15

Molecular Descriptors

NP-likeness score 1.01
Alogp1.18
Alogp21.4
Apol 56.4482
Bpol 37.6618
EccentricConnectivityIndexDescriptor 462
FmfDescriptor 0.7037
Fsp3 0.55
FragmentComplexityDescriptor 2214.07
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1554
Xlogp 1.646
ZagrebIndex 158
TopoPSA 66.46