Q105173795

[object Object]
Name2-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-6,10'-dioloxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
WikidataQ105173795
Mol. formulaC45H72O18
CAS registry number-
Mol. weight901.0441

Representations

Temporary LOTUS idLTS0259343
Name2-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-6,10'-dioloxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
Canonical SMILESCC1CCC2(OC1O)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CC(O)C3(C)C1C2C
2D SMILESCC1CCC2(OC1O)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CC(O)C3(C)C1C2C
IUPAC name2-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-6,10'-dioloxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
InChIInChI=1S/C45H72O18/c1-17-9-12-45(63-39(17)55)18(2)29-26(62-45)14-25-23-8-7-21-13-22(10-11-43(21,5)24(23)15-28(47)44(25,29)6)58-42-38(61-41-35(53)33(51)31(49)20(4)57-41)36(54)37(27(16-46)59-42)60-40-34(52)32(50)30(48)19(3)56-40/h7,17-20,22-42,46-55H,8-16H2,1-6H3
InChIKeyMWTJVBOEJQIILT-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCCCC12OC3CC4C5CC=C6CCCCC6C5CCC4C3C2

Organism taxonomy


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

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsSpirostane steroids

Molecular Properties

Total atom number135
Heavy atom number63
Bond count71
Number of carbons45
Minimal number of rings9
Maximal number of rings19

Molecular Descriptors

NP-likeness score 1
Alogp-0.4
Alogp20.16
Apol 141.6451
Bpol 94.0389
EccentricConnectivityIndexDescriptor 2700
FmfDescriptor 0.7302
Fsp3 0.9556
FragmentComplexityDescriptor 16543.18
PetitjeanNumber 0.48
LipinskiRuleOf5Failures 3
WienerPathNumber18629
Xlogp 0.427
ZagrebIndex 370
TopoPSA 276.14