Q104395755

[object Object]
Name(1s,4r,5s,8r,9r,11r,12s,13r,14r,16r,18s)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.1¹⁴,¹⁸.0¹,¹³.0⁴,¹².0⁵,⁹]henicosane-13-carbaldehyde
WikidataQ104395755
Mol. formulaC26H32O8
CAS registry number-
Mol. weight472.5285

Representations

Temporary LOTUS idLTS0069591
Name(1s,4r,5s,8r,9r,11r,12s,13r,14r,16r,18s)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.1¹⁴,¹⁸.0¹,¹³.0⁴,¹².0⁵,⁹]henicosane-13-carbaldehyde
Canonical SMILESC[C@@]12O[C@H]3C[C@@H](O1)[C@]1(C=O)[C@H]4[C@H](O)C[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]5(O)[C@@H]4CC[C@@]1(C3)O2
2D SMILESCC12OC3CC(O1)C1(C=O)C4C(O)CC5(C)C(c6ccc(=O)oc6)CCC5(O)C4CCC1(C3)O2
IUPAC name(1S,4R,5S,8R,9R,11R,12S,13R,14R,16R,18S)-5,11-dihydroxy-9,16-dimethyl-8-(2-oxo-2H-pyran-5-yl)-15,17,20-trioxahexacyclo[14.3.1.1¹⁴,¹⁸.0¹,¹³.0⁴,¹².0⁵,⁹]henicosane-13-carbaldehyde
InChIInChI=1S/C26H32O8/c1-22-11-18(28)21-17(26(22,30)8-6-16(22)14-3-4-20(29)31-12-14)5-7-24-10-15-9-19(25(21,24)13-27)33-23(2,32-15)34-24/h3-4,12-13,15-19,21,28,30H,5-11H2,1-2H3/t15-,16+,17+,18+,19+,21+,22+,23+,24-,25+,26-/m0/s1
InChIKeyBMRNQSAXDJQXEL-BGJAGFQLSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C=C(C=CC1)C2CCC3C2CCC4C3CCC56OC7OC(CC(O7)C45)C6

Organism taxonomy


DomainPhylumGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Ciliophora  Bryophyllum  Bryophyllum pinnatum Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Crassulaceae  Kalanchoe  Kalanchoe pinnata Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Crassulaceae  Kalanchoe  Kalanchoe daigremontiana Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Crassulaceae  Kalanchoe  Kalanchoe pinnata Wikidata logo
 Eukaryota  Ciliophora  Bryophyllum  Bryophyllum pinnatum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Crassulaceae  Kalanchoe  Kalanchoe delagoensis Wikidata logo
Ref:
Wikidata logo

DomainPhylumGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Ciliophora  Bryophyllum  Bryophyllum pinnatum Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Crassulaceae  Kalanchoe  Kalanchoe pinnata Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Crassulaceae  Kalanchoe  Kalanchoe pinnata Wikidata logo
 Eukaryota  Ciliophora  Bryophyllum  Bryophyllum pinnatum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Crassulaceae  Kalanchoe  Kalanchoe laciniata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsBufadienolides

Molecular Properties

Total atom number66
Heavy atom number34
Bond count40
Number of carbons26
Minimal number of rings7
Maximal number of rings26

Molecular Descriptors

NP-likeness score 1.19
Alogp1.61
Alogp22.61
Apol 73.5134
Bpol 44.5626
EccentricConnectivityIndexDescriptor 829
FmfDescriptor 0.7941
Fsp3 0.7692
FragmentComplexityDescriptor 4062.08
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber2885
Xlogp 1.825
ZagrebIndex 218
TopoPSA 115.43