Q104994735

[object Object]
Name1-[6-methoxy-7-({16-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8-tetraen-17-yl}methyl)-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl]ethanone
WikidataQ104994735
Mol. formulaC44H54N4O5
CAS registry number-
Mol. weight718.925

Representations

Temporary LOTUS idLTS0106640
Name1-[6-methoxy-7-({16-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8-tetraen-17-yl}methyl)-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl]ethanone
Canonical SMILESCOc1cc2c(cc1CC1C3CC4c5c(c6ccccc6n5C)CC(C3COC1(C)OC)N4C)c1c(n2C)C2CC3C(C(C)=O)=COCC3C(C1)N2C
2D SMILESCOc1cc2c(cc1CC1C3CC4c5c(c6ccccc6n5C)CC(C3COC1(C)OC)N4C)c1c(n2C)C2CC3C(C(C)=O)=COCC3C(C1)N2C
IUPAC name1-[6-methoxy-7-({16-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8-tetraen-17-yl}methyl)-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl]ethan-1-one
InChIInChI=1S/C44H54N4O5/c1-23(49)31-20-52-21-32-26(31)15-39-43-30(18-36(32)45(39)3)28-13-24(41(50-7)19-38(28)48(43)6)14-34-27-16-40-42-29(25-11-9-10-12-35(25)47(42)5)17-37(46(40)4)33(27)22-53-44(34,2)51-8/h9-13,19-20,26-27,32-34,36-37,39-40H,14-18,21-22H2,1-8H3
InChIKeyFFYCXVQLZQFJFL-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C=CC2CC3NC(Cc4c5cc(ccc5[nH]c43)CC6COCC7C8NC(c9[nH]c%10ccccc%10c9C8)CC67)C2C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Alstonia  Alstonia rostrata Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Alstonia  Alstonia scholaris Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Alstonia  Alstonia macrophylla Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsTryptophan alkaloidsCarboline alkaloids

Molecular Properties

Total atom number107
Heavy atom number53
Bond count62
Number of carbons44
Minimal number of rings10
Maximal number of rings30

Molecular Descriptors

NP-likeness score 1.01
Alogp5.19
Alogp226.91
Apol 121.8568
Bpol 75.5752
EccentricConnectivityIndexDescriptor 1885
FmfDescriptor 0.7736
Fsp3 0.5682
FragmentComplexityDescriptor 10700.09
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber10678
Xlogp 5.819
ZagrebIndex 322
TopoPSA 70.33