Q105266374

[object Object]
Name2-({19-ethenyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-18-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetate
WikidataQ105266374
Mol. formulaC28H32N2O9
CAS registry number-
Mol. weight540.5628

Representations

Temporary LOTUS idLTS0248670
Name2-({19-ethenyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-18-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetate
Canonical SMILESC=CC1C(OC2OC(CO)C(O)C(O)C2OC(C)=O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21
2D SMILESC=CC1C(OC2OC(CO)C(O)C(O)C2OC(C)=O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21
IUPAC name2-({19-ethenyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-18-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetate
InChIInChI=1S/C28H32N2O9/c1-3-14-17-10-20-22-16(15-6-4-5-7-19(15)29-22)8-9-30(20)26(35)18(17)12-36-27(14)39-28-25(37-13(2)32)24(34)23(33)21(11-31)38-28/h3-7,12,14,17,20-21,23-25,27-29,31,33-34H,1,8-11H2,2H3
InChIKeyTXCIKXPZPJSBMS-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C=C2CN3CCc4c5ccccc5[nH]c4C3CC2CC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Loganiaceae  Mostuea  Mostuea brunonis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsTryptophan alkaloidsCarboline alkaloids

Molecular Properties

Total atom number71
Heavy atom number39
Bond count44
Number of carbons28
Minimal number of rings6
Maximal number of rings15

Molecular Descriptors

NP-likeness score 0.86
Alogp0.62
Alogp20.38
Apol 80.0354
Bpol 47.2026
EccentricConnectivityIndexDescriptor 1030
FmfDescriptor 0.7179
Fsp3 0.5
FragmentComplexityDescriptor 4294.11
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 1
WienerPathNumber4801
Xlogp 1.522
ZagrebIndex 220
TopoPSA 150.78