Q105350222

[object Object]
Name(1r,3ar,5as,7r,8r,9ar,9bs,11ar)-3a,7,8-trihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-1h,2h,3h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-9a-carbaldehyde
WikidataQ105350222
Mol. formulaC23H30O6
CAS registry number-
Mol. weight402.4816

Representations

Temporary LOTUS idLTS0194823
Name(1r,3ar,5as,7r,8r,9ar,9bs,11ar)-3a,7,8-trihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-1h,2h,3h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-9a-carbaldehyde
Canonical SMILESC[C@]12CC[C@H]3C(=CC[C@H]4C[C@@H](O)[C@H](O)C[C@@]43C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
2D SMILESCC12CCC3C(=CCC4CC(O)C(O)CC43C=O)C1(O)CCC2C1=CC(=O)OC1
IUPAC name(1R,3aR,5aS,7R,8R,9aR,9bS,11aR)-3a,7,8-trihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-9a-carbaldehyde
InChIInChI=1S/C23H30O6/c1-21-6-4-16-17(3-2-14-9-18(25)19(26)10-22(14,16)12-24)23(21,28)7-5-15(21)13-8-20(27)29-11-13/h3,8,12,14-16,18-19,25-26,28H,2,4-7,9-11H2,1H3/t14-,15+,16-,18+,19+,21+,22+,23-/m0/s1
InChIKeyYLOYXTXFQUNHHV-XWRSMLSYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=C(C1)C2CCC3C4=CCC5CCCCC5C4CCC23

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Gomphocarpus  Gomphocarpus sinaicus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsCardenolides

Molecular Properties

Total atom number59
Heavy atom number29
Bond count33
Number of carbons23
Minimal number of rings5
Maximal number of rings11

Molecular Descriptors

NP-likeness score 1.23
Alogp1.39
Alogp21.95
Apol 65.2958
Bpol 36.6282
EccentricConnectivityIndexDescriptor 625
FmfDescriptor 0.7586
Fsp3 0.7391
FragmentComplexityDescriptor 3157.06
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 0
WienerPathNumber1961
Xlogp 0.525
ZagrebIndex 174
TopoPSA 104.06