Q104918889

[object Object]
Name(1s,2r,3r,4s,5s,6s,8r,9r,10r,13s,16s,17r,18r)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8,18-triol
WikidataQ104918889
Mol. formulaC24H39NO6
CAS registry number-
Mol. weight437.5705

Representations

Temporary LOTUS idLTS0263239
Name(1s,2r,3r,4s,5s,6s,8r,9r,10r,13s,16s,17r,18r)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8,18-triol
Canonical SMILESCCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](O)([C@H]5[C@H]6O)[C@@H]([C@H](O)[C@H]23)[C@@H]14
2D SMILESCCN1CC2(COC)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6O)C(C(O)C23)C14
IUPAC name(1S,2R,3R,4S,5S,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8,18-triol
InChIInChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(31-4)24-13-8-12-14(30-3)9-23(28,16(13)18(12)26)17(21(24)25)19(27)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18+,19+,20-,21-,22+,23-,24+/m1/s1
InChIKeyAUFPYCWNRDFSAE-SMCICNQZSA-N
Deep SMILEScould not be computed
Murcko FrameworkN1CC2CCCC34C1C(CC23)C5CCC6CC5C4C6

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Aconitum  Aconitum liljestrandii Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Alkaloids|AlkaloidsPseudoalkaloids (transamidation)|PseudoalkaloidsTerpenoid alkaloids|Terpenoid alkaloids

Molecular Properties

Total atom number70
Heavy atom number31
Bond count36
Number of carbons24
Minimal number of rings6
Maximal number of rings34

Molecular Descriptors

NP-likeness score 1.21
Alogp-1.26
Alogp21.59
Apol 74.1569
Bpol 50.3631
EccentricConnectivityIndexDescriptor 549
FmfDescriptor 0.6129
Fsp3 1
FragmentComplexityDescriptor 4695.07
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber1964
Xlogp -0.255
ZagrebIndex 194
TopoPSA 91.62