Q105343892

[object Object]
Name2-{9-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl}propan-2-yl acetate
WikidataQ105343892
Mol. formulaC43H68O15
CAS registry number-
Mol. weight824.9927

Representations

Temporary LOTUS idLTS0014475
Name2-{9-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl}propan-2-yl acetate
Canonical SMILESCC(=O)OC(C)(C)C1OC23OC1CC(C)C2C1(C)CCC24CC25CCC(OC2OCC(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(C)(C)C5CCC4C1(C)C3O
2D SMILESCC(=O)OC(C)(C)C1OC23OC1CC(C)C2C1(C)CCC24CC25CCC(OC2OCC(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(C)(C)C5CCC4C1(C)C3O
IUPAC name2-{9-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl}propan-2-yl acetate
InChIInChI=1S/C43H68O15/c1-19-15-22-33(38(5,6)56-20(2)45)58-43(57-22)32(19)39(7)13-14-42-18-41(42)12-11-26(37(3,4)24(41)9-10-25(42)40(39,8)36(43)51)54-35-31(27(47)21(46)17-52-35)55-34-30(50)29(49)28(48)23(16-44)53-34/h19,21-36,44,46-51H,9-18H2,1-8H3
InChIKeyXWZIOEXOWFDMDQ-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC2OC13CC4C(CCC56CC76CCCCC7CCC45)C3CC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Actaea  Actaea cimicifuga Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsCucurbitane triterpenoids

Molecular Properties

Total atom number126
Heavy atom number58
Bond count66
Number of carbons43
Minimal number of rings9
Maximal number of rings30

Molecular Descriptors

NP-likeness score 1.05
Alogp0.93
Alogp20.86
Apol 133.0519
Bpol 88.7081
EccentricConnectivityIndexDescriptor 2265
FmfDescriptor 0.6552
Fsp3 0.9767
FragmentComplexityDescriptor 14650.15
PetitjeanNumber 0.4783
LipinskiRuleOf5Failures 3
WienerPathNumber14244
Xlogp 4.59
ZagrebIndex 358
TopoPSA 223.29