Q105227208

[object Object]
Name[(10r,11s,13r,14r)-8-formyl-14-hydroxy-2-methoxy-10-methyl-4,12-dioxatetracyclo[7.5.0.0³,⁷.0¹¹,¹³]tetradeca-1(9),2,5,7-tetraen-6-yl]methyl acetate
WikidataQ105227208
Mol. formulaC18H18O7
CAS registry number-
Mol. weight346.332

Representations

Temporary LOTUS idLTS0245588
Name[(10r,11s,13r,14r)-8-formyl-14-hydroxy-2-methoxy-10-methyl-4,12-dioxatetracyclo[7.5.0.0³,⁷.0¹¹,¹³]tetradeca-1(9),2,5,7-tetraen-6-yl]methyl acetate
Canonical SMILESCOc1c2c(c(C=O)c3c(COC(C)=O)coc13)[C@@H](C)[C@@H]1O[C@@H]1[C@@H]2O
2D SMILESCOc1c2c(c(C=O)c3c(COC(C)=O)coc13)C(C)C1OC1C2O
IUPAC name[(10R,11S,13R,14R)-8-formyl-14-hydroxy-2-methoxy-10-methyl-4,12-dioxatetracyclo[7.5.0.0³,⁷.0¹¹,¹³]tetradeca-1(9),2,5,7-tetraen-6-yl]methyl acetate
InChIInChI=1S/C18H18O7/c1-7-11-10(4-19)12-9(5-23-8(2)20)6-24-17(12)16(22-3)13(11)14(21)18-15(7)25-18/h4,6-7,14-15,18,21H,5H2,1-3H3/t7-,14-,15+,18-/m1/s1
InChIKeyQSPXRVDTGKRUHN-JVFFANRSSA-N
Deep SMILEScould not be computed
Murcko Frameworko1ccc2cc3c(cc12)CC4OC4C3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Roldana  Roldana angulifolia Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|PolyketidesSesquiterpenoids||

Molecular Properties

Total atom number43
Heavy atom number25
Bond count28
Number of carbons18
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.01
Alogp1.21
Alogp21.48
Apol 49.2963
Bpol 29.2577
EccentricConnectivityIndexDescriptor 432
FmfDescriptor 0.56
Fsp3 0.4444
FragmentComplexityDescriptor 1516.07
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1314
Xlogp 0.665
ZagrebIndex 142
TopoPSA 98.5