Q105138771

[object Object]
Name2-{[4-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
WikidataQ105138771
Mol. formulaC44H72O17
CAS registry number-
Mol. weight873.034

Representations

Temporary LOTUS idLTS0162832
Name2-{[4-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILESCC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OCC(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C
2D SMILESCC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OCC(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C
IUPAC name2-{[4-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChIInChI=1S/C44H72O17/c1-19-7-12-44(55-17-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)56-41-38(60-40-35(52)33(50)32(49)28(15-45)57-40)36(53)37(29(16-46)58-41)59-39-34(51)31(48)26(47)18-54-39/h19-41,45-53H,5-18H2,1-4H3
InChIKeyKCJCMMKXYAIXFR-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCCCC12OC3CC4C5CCC6CCCCC6C5CCC4C3C2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asparagaceae  Asparagus  Asparagus curillus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asparagaceae  Asparagus  Asparagus officinalis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asparagaceae  Asparagus  Asparagus officinalis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asparagaceae  Asparagus  Asparagus acutifolius Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsSpirostane steroids

Molecular Properties

Total atom number133
Heavy atom number61
Bond count69
Number of carbons44
Minimal number of rings9
Maximal number of rings19

Molecular Descriptors

NP-likeness score 1
Alogp0.15
Alogp20.02
Apol 139.0831
Bpol 94.0389
EccentricConnectivityIndexDescriptor 2616
FmfDescriptor 0.7541
Fsp3 1
FragmentComplexityDescriptor 16221.17
PetitjeanNumber 0.48
LipinskiRuleOf5Failures 3
WienerPathNumber17215
Xlogp 2.938
ZagrebIndex 356
TopoPSA 255.91