Q105380000

[object Object]
Name2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxane-3,4,5-triol
WikidataQ105380000
Mol. formulaC33H54O8
CAS registry number-
Mol. weight578.7783

Representations

Temporary LOTUS idLTS0179971
Name2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxane-3,4,5-triol
Canonical SMILESCC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C
2D SMILESCC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C
IUPAC name2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxane-3,4,5-triol
InChIInChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3
InChIKeyZNEIIZNXGCIAAL-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCCCC12OC3CC4C5CCC6CCCCC6C5CCC4C3C2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Solanum  Solanum melongena Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Smilacaceae  Smilax  Smilax aristolochiifolia Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Nicotiana  Nicotiana tabacum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsSpirostane steroids

Molecular Properties

Total atom number95
Heavy atom number41
Bond count47
Number of carbons33
Minimal number of rings7
Maximal number of rings17

Molecular Descriptors

NP-likeness score 1
Alogp3.14
Alogp29.84
Apol 100.5028
Bpol 66.6972
EccentricConnectivityIndexDescriptor 1388
FmfDescriptor 0.7805
Fsp3 1
FragmentComplexityDescriptor 8561.08
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber5943
Xlogp 6.198
ZagrebIndex 246
TopoPSA 117.84