Q105180406

[object Object]
NameN-{[(8e)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl](hydroxy)methyl}hexa-2,4-dienimidic acid
WikidataQ105180406
Mol. formulaC29H37NO6
CAS registry number-
Mol. weight495.6083

Representations

Temporary LOTUS idLTS0087631
NameN-{[(8e)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl](hydroxy)methyl}hexa-2,4-dienimidic acid
Canonical SMILESC=C1CC2C=C(C)CC(C(O)N=C(O)C=CC=CC)OC(=O)/C=C/C=C(C)CC(=O)C=CCC(C1)O2
2D SMILESC=C1CC2C=C(C)CC(C(O)N=C(O)C=CC=CC)OC(=O)C=CC=C(C)CC(=O)C=CCC(C1)O2
IUPAC nameN-{[(8E)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl](hydroxy)methyl}hexa-2,4-dienimidic acid
InChIInChI=1S/C29H37NO6/c1-5-6-7-13-27(32)30-29(34)26-19-22(4)18-25-17-21(3)16-24(35-25)12-9-11-23(31)15-20(2)10-8-14-28(33)36-26/h5-11,13-14,18,24-26,29,34H,3,12,15-17,19H2,1-2,4H3,(H,30,32)/b6-5?,11-9?,13-7?,14-8+,20-10?,22-18?
InChIKeyNJZJMJVVSZTAGX-NWYZTTRESA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=CC=CCCC=CCC2OC(C=CCC1)CCC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Metazoa  Porifera  Thorectidae  Cacospongia  Cacospongia mycofijiensis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
PolyketidesMacrolides-

Molecular Properties

Total atom number73
Heavy atom number36
Bond count37
Number of carbons29
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.02
Alogp4.76
Alogp222.65
Apol 81.6233
Bpol 47.5167
EccentricConnectivityIndexDescriptor 951
FmfDescriptor 0.5833
Fsp3 0.4138
FragmentComplexityDescriptor 4216.07
PetitjeanNumber 0.4706
LipinskiRuleOf5Failures 0
WienerPathNumber4242
Xlogp 3.3
ZagrebIndex 170
TopoPSA 105.42