Q104942247

[object Object]
Name4-{3a-hydroxy-7-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5h-furan-2-one
WikidataQ104942247
Mol. formulaC36H56O12
CAS registry number-
Mol. weight680.824

Representations

Temporary LOTUS idLTS0179873
Name4-{3a-hydroxy-7-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5h-furan-2-one
Canonical SMILESCOC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(CO)C(O)C(O)C1O
2D SMILESCOC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(CO)C(O)C(O)C1O
IUPAC name4-{3a-hydroxy-7-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-2,5-dihydrofuran-2-one
InChIInChI=1S/C36H56O12/c1-18-32(48-33-31(41)30(40)29(39)26(16-37)47-33)25(43-4)15-28(45-18)46-21-7-10-34(2)20(14-21)5-6-24-23(34)8-11-35(3)22(9-12-36(24,35)42)19-13-27(38)44-17-19/h13,18,20-26,28-33,37,39-42H,5-12,14-17H2,1-4H3
InChIKeyBPGWSHOXZQEBEG-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=C(C1)C2CCC3C2CCC4C5CCCCC5CCC34

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Strophanthus  Strophanthus boivinii Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Beaumontia  Beaumontia murtonii Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Beaumontia  Beaumontia brevituba Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Periploca  Periploca graeca Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsCardenolides

Molecular Properties

Total atom number104
Heavy atom number48
Bond count54
Number of carbons36
Minimal number of rings7
Maximal number of rings13

Molecular Descriptors

NP-likeness score 1.25
Alogp1.95
Alogp23.79
Apol 110.3244
Bpol 73.6736
EccentricConnectivityIndexDescriptor 1884
FmfDescriptor 0.75
Fsp3 0.9167
FragmentComplexityDescriptor 9844.12
PetitjeanNumber 0.4783
LipinskiRuleOf5Failures 2
WienerPathNumber9657
Xlogp 2.863
ZagrebIndex 278
TopoPSA 173.6