Q82881160

[object Object]
Name11-ethyl-5-hydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate
WikidataQ82881160
Mol. formulaC34H49NO9
CAS registry number-
Mol. weight615.7555

Representations

Temporary LOTUS idLTS0243856
Name11-ethyl-5-hydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate
Canonical SMILESCCN1CC2(COC)CCC(OC)C34C5CC6(O)C(OC)CC(OC)(C5C6OC(=O)c5ccc(OC)cc5)C(C(OC)C23)C14
2D SMILESCCN1CC2(COC)CCC(OC)C34C5CC6(O)C(OC)CC(OC)(C5C6OC(=O)c5ccc(OC)cc5)C(C(OC)C23)C14
IUPAC name11-ethyl-5-hydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate
InChIInChI=1S/C34H49NO9/c1-8-35-17-31(18-38-2)14-13-22(40-4)34-21-15-32(37)23(41-5)16-33(43-7,25(28(34)35)26(42-6)27(31)34)24(21)29(32)44-30(36)19-9-11-20(39-3)12-10-19/h9-12,21-29,37H,8,13-18H2,1-7H3
InChIKeyAFRMHVZQQVWATN-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(Cc1ccccc1)C2C3CCC4C5CC6C7CNC5C6(CCC7)C(C3)C24

Organism taxonomy


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

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

Chemical ontology


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

Molecular Properties

Total atom number93
Heavy atom number44
Bond count50
Number of carbons34
Minimal number of rings7
Maximal number of rings35

Molecular Descriptors

NP-likeness score 1.15
Alogp0.83
Alogp20.7
Apol 100.8309
Bpol 69.9171
EccentricConnectivityIndexDescriptor 1178
FmfDescriptor 0.6136
Fsp3 0.7941
FragmentComplexityDescriptor 7909.1
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber5517
Xlogp 2.245
ZagrebIndex 262
TopoPSA 105.15