Q82006646

[object Object]
Name4-[(1r,3as,3br,5ar,7s,9ar,9bs,11ar)-3a-hydroxy-9a-(hydroxymethyl)-11a-methyl-7-{[(3r,4r,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-tetradecahydrocyclopenta[a]phenanthren-1-yl]-5h-furan-2-one
WikidataQ82006646
Mol. formulaC29H44O9
CAS registry number-
Mol. weight536.6554

Representations

Temporary LOTUS idLTS0078621
Name4-[(1r,3as,3br,5ar,7s,9ar,9bs,11ar)-3a-hydroxy-9a-(hydroxymethyl)-11a-methyl-7-{[(3r,4r,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-tetradecahydrocyclopenta[a]phenanthren-1-yl]-5h-furan-2-one
Canonical SMILESC[C@H]1OC(O[C@H]2CC[C@]3(CO)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@H](O)[C@H](O)[C@@H]1O
2D SMILESCC1OC(OC2CCC3(CO)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(O)C(O)C1O
IUPAC name4-[(1R,3aS,3bR,5aR,7S,9aR,9bS,11aR)-3a-hydroxy-9a-(hydroxymethyl)-11a-methyl-7-{[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one
InChIInChI=1S/C29H44O9/c1-15-23(32)24(33)25(34)26(37-15)38-18-5-9-28(14-30)17(12-18)3-4-21-20(28)6-8-27(2)19(7-10-29(21,27)35)16-11-22(31)36-13-16/h11,15,17-21,23-26,30,32-35H,3-10,12-14H2,1-2H3/t15-,17-,18+,19-,20+,21-,23-,24-,25-,26?,27-,28-,29+/m1/s1
InChIKeyWPVGSIBYLZQSIK-VEZJFPMXSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=C(C1)C2CCC3C2CCC4C5CCCCC5CCC34

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Asclepias  Asclepias curassavica Wikidata logo
Ref:
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DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Asclepias  Asclepias incarnata Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Calotropis  Calotropis procera Wikidata logo
Ref:
Wikidata logo

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

DomainKingdomPhylumFamilyGenusLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Asclepias Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Gomphocarpus  Gomphocarpus fruticosus 
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Calotropis  Calotropis gigantea Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Asclepias  Asclepias tuberosa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Metazoa  Arthropoda  Nymphalidae  Danaus  Danaus plexippus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Calotropis  Calotropis gigantea Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsCardenolides

Molecular Properties

Total atom number82
Heavy atom number38
Bond count43
Number of carbons29
Minimal number of rings6
Maximal number of rings12

Molecular Descriptors

NP-likeness score 1.24
Alogp1.43
Alogp22.04
Apol 87.5969
Bpol 54.8071
EccentricConnectivityIndexDescriptor 1137
FmfDescriptor 0.7632
Fsp3 0.8966
FragmentComplexityDescriptor 6163.09
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber4626
Xlogp 1.726
ZagrebIndex 224
TopoPSA 145.91