Q105033213

[object Object]
Name(12e,25e)-16,21,33,36-tetrabromo-4,17-dimethoxy-12,25-bis(methoxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.2²⁰,²³.1³,⁷.1¹⁴,¹⁸]octatriaconta-1(32),3(38),4,6,10,14,16,18(37),20,22,26,30,33,35-tetradecaene-11,26-diol
WikidataQ105033213
Mol. formulaC38H36Br4N4O8
CAS registry number-
Mol. weight996.33

Representations

Temporary LOTUS idLTS0226008
Name(12e,25e)-16,21,33,36-tetrabromo-4,17-dimethoxy-12,25-bis(methoxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.2²⁰,²³.1³,⁷.1¹⁴,¹⁸]octatriaconta-1(32),3(38),4,6,10,14,16,18(37),20,22,26,30,33,35-tetradecaene-11,26-diol
Canonical SMILESCO/N=C1\Cc2cc(Br)c(c(Br)c2)Oc2cc(cc(Br)c2OC)C/C(=N\OC)C(O)=NCCc2ccc(OC)c(c2)Oc2ccc(cc2Br)CCN=C1O
2D SMILESCON=C1Cc2cc(Br)c(c(Br)c2)Oc2cc(cc(Br)c2OC)CC(=NOC)C(O)=NCCc2ccc(OC)c(c2)Oc2ccc(cc2Br)CCN=C1O
IUPAC name(12E,25E)-16,21,33,36-tetrabromo-4,17-dimethoxy-12,25-bis(methoxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.2²⁰,²³.1³,⁷.1¹⁴,¹⁸]octatriaconta-1(32),3(38),4,6,10,14,16,18(37),20,22,26,30,33,35-tetradecaene-11,26-diol
InChIInChI=1S/C38H36Br4N4O8/c1-49-32-8-6-22-10-12-44-38(48)30(46-52-4)18-24-16-28(42)36(50-2)34(20-24)54-35-26(40)14-23(15-27(35)41)17-29(45-51-3)37(47)43-11-9-21-5-7-31(25(39)13-21)53-33(32)19-22/h5-8,13-16,19-20H,9-12,17-18H2,1-4H3,(H,43,47)(H,44,48)/b45-29+,46-30+
InChIKeyHSRKRNOBWBHQGY-PGZMIIDGSA-N
Deep SMILEScould not be computed
Murcko FrameworkN1=CCCc2ccc(Oc3cccc(c3)CCC=NCCc4cccc(Oc5ccc(cc5)CC1)c4)cc2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Metazoa  Porifera  Ianthellidae  Ianthella  Ianthella basta Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
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Molecular Properties

Total atom number90
Heavy atom number54
Bond count58
Number of carbons38
Minimal number of rings5
Maximal number of rings4

Molecular Descriptors

NP-likeness score 0.95
Alogp8.69
Alogp275.47
Apol 113.9005
Bpol 58.6515
EccentricConnectivityIndexDescriptor 1817
FmfDescriptor 0.7037
Fsp3 0.2632
FragmentComplexityDescriptor 5974.16
PetitjeanNumber 0.2222
LipinskiRuleOf5Failures 2
WienerPathNumber11945
Xlogp 9.706
ZagrebIndex 276
TopoPSA 145.28