Q104403500

[object Object]
NameMethyl (1s,15r,17s,18s)-17-ethyl-5-[(1s,12r,14s,15s,18s)-15-ethyl-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
WikidataQ104403500
Mol. formulaC43H54N4O5
CAS registry number-
Mol. weight706.9143

Representations

Temporary LOTUS idLTS0246242
NameMethyl (1s,15r,17s,18s)-17-ethyl-5-[(1s,12r,14s,15s,18s)-15-ethyl-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
Canonical SMILESCC[C@@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3c(OC)ccc4c5c([nH]c34)[C@]3(C(=O)OC)C[C@H]4C[C@H](CC)[C@@H]3N(CC5)C4)C[C@@H]1[C@@H]2C(=O)OC
2D SMILESCCC1CN(C)C2Cc3c([nH]c4ccccc34)C(c3c(OC)ccc4c5c([nH]c34)C3(C(=O)OC)CC4CC(CC)C3N(CC5)C4)CC1C2C(=O)OC
IUPAC namemethyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,12R,14S,15S,18S)-15-ethyl-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
InChIInChI=1S/C43H54N4O5/c1-7-24-17-23-20-43(42(49)52-6)39-28(15-16-47(21-23)40(24)43)27-13-14-34(50-4)36(38(27)45-39)31-18-29-25(8-2)22-46(3)33(35(29)41(48)51-5)19-30-26-11-9-10-12-32(26)44-37(30)31/h9-14,23-25,29,31,33,35,40,44-45H,7-8,15-22H2,1-6H3/t23-,24+,25-,29+,31-,33+,35+,40+,43-/m1/s1
InChIKeyFSKCIQFKKIVNBQ-GAXCLEFTSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)[nH]c3c2CC4NCCC(CC3c5cccc6c5[nH]c7c6CCN8CC9CCC8C7C9)C4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Tabernaemontana  Tabernaemontana pandacaqui Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Tabernaemontana  Tabernaemontana elegans Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsTryptophan alkaloidsIboga type

Molecular Properties

Total atom number106
Heavy atom number52
Bond count60
Number of carbons43
Minimal number of rings9
Maximal number of rings28

Molecular Descriptors

NP-likeness score 1.04
Alogp7.73
Alogp259.74
Apol 120.0968
Bpol 71.9772
EccentricConnectivityIndexDescriptor 1403
FmfDescriptor 0.7115
Fsp3 0.5814
FragmentComplexityDescriptor 10344.09
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 2
WienerPathNumber8806
Xlogp 7.085
ZagrebIndex 306
TopoPSA 99.89