Q105118571

[object Object]
Name2-{8-hydroxy-11-methyl-15-[1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-6,13-dioxo-14,16-dioxatetracyclo[8.6.0.0²,⁸.0¹¹,¹⁵]hexadecan-5-yl}propan-2-yl acetate
WikidataQ105118571
Mol. formulaC28H36O9
CAS registry number-
Mol. weight516.5811

Representations

Temporary LOTUS idLTS0160038
Name2-{8-hydroxy-11-methyl-15-[1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-6,13-dioxo-14,16-dioxatetracyclo[8.6.0.0²,⁸.0¹¹,¹⁵]hexadecan-5-yl}propan-2-yl acetate
Canonical SMILESCC(=O)OC(C)(C)C1CCC2C3OC4(C(C)C=C5C=C(C)C(=O)O5)OC(=O)CC4(C)C3CC2(O)CC1=O
2D SMILESCC(=O)OC(C)(C)C1CCC2C3OC4(C(C)C=C5C=C(C)C(=O)O5)OC(=O)CC4(C)C3CC2(O)CC1=O
IUPAC name2-{8-hydroxy-11-methyl-15-[1-(4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene)propan-2-yl]-6,13-dioxo-14,16-dioxatetracyclo[8.6.0.0²,⁸.0¹¹,¹⁵]hexadecan-5-yl}propan-2-yl acetate
InChIInChI=1S/C28H36O9/c1-14-9-17(34-24(14)32)10-15(2)28-26(6,13-22(31)36-28)20-11-27(33)12-21(30)18(25(4,5)35-16(3)29)7-8-19(27)23(20)37-28/h9-10,15,18-20,23,33H,7-8,11-13H2,1-6H3
InChIKeyIQTICRCDMUVTLN-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C(C=CC1)=CCC23OCCC3C4CC5CCCCCC5C4O2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Schisandraceae  Schisandra  Schisandra lancifolia Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsCycloartane triterpenoids

Molecular Properties

Total atom number73
Heavy atom number37
Bond count41
Number of carbons28
Minimal number of rings5
Maximal number of rings11

Molecular Descriptors

NP-likeness score 1.23
Alogp1.88
Alogp23.54
Apol 80.5025
Bpol 50.8515
EccentricConnectivityIndexDescriptor 969
FmfDescriptor 0.6216
Fsp3 0.7143
FragmentComplexityDescriptor 4597.09
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber4095
Xlogp 2.227
ZagrebIndex 218
TopoPSA 125.43