Q104399830

[object Object]
NameMethyl (1r,2s,3r,5r,10s)-2,6-dimethyl-20-oxo-8-azahexacyclo[11.5.1.1¹,⁵.0²,¹⁰.0³,⁸.0¹⁶,¹⁹]icosa-13(19),16-diene-17-carboxylate
WikidataQ104399830
Mol. formulaC23H29NO3
CAS registry number-
Mol. weight367.4821

Representations

Temporary LOTUS idLTS0266649
NameMethyl (1r,2s,3r,5r,10s)-2,6-dimethyl-20-oxo-8-azahexacyclo[11.5.1.1¹,⁵.0²,¹⁰.0³,⁸.0¹⁶,¹⁹]icosa-13(19),16-diene-17-carboxylate
Canonical SMILESCOC(=O)C1=C2CCC3=C2[C@@]2(C1)C(=O)[C@@H]1C[C@H]4N(CC1C)C[C@@H](CC3)[C@]42C
2D SMILESCOC(=O)C1=C2CCC3=C2C2(C1)C(=O)C1CC4N(CC1C)CC(CC3)C42C
IUPAC namemethyl (1R,2S,3R,5R,10S)-2,6-dimethyl-20-oxo-8-azahexacyclo[11.5.1.1¹,⁵.0²,¹⁰.0³,⁸.0¹⁶,¹⁹]icosa-13(19),16-diene-17-carboxylate
InChIInChI=1S/C23H29NO3/c1-12-10-24-11-14-6-4-13-5-7-15-17(21(26)27-3)9-23(19(13)15)20(25)16(12)8-18(24)22(14,23)2/h12,14,16,18H,4-11H2,1-3H3/t12?,14-,16-,18-,22-,23+/m1/s1
InChIKeyABIPGLGIPJKDMN-GECLAARYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C3=C(CC2)CCC4CN5CCC6CC5C4C3(C1)C6

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Daphniphyllaceae  Daphniphyllum  Daphniphyllum subverticillatum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Daphniphyllaceae  Daphniphyllum  Daphniphyllum calycinum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


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

Molecular Properties

Total atom number56
Heavy atom number27
Bond count32
Number of carbons23
Minimal number of rings6
Maximal number of rings38

Molecular Descriptors

NP-likeness score 1.06
Alogp2.89
Alogp28.33
Apol 63.323
Bpol 37.515
EccentricConnectivityIndexDescriptor 437
FmfDescriptor 0.7407
Fsp3 0.7391
FragmentComplexityDescriptor 3019.04
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber1375
Xlogp 1.78
ZagrebIndex 172
TopoPSA 46.61