Q105020207

[object Object]
Name3-({6,10-dimethyl-3-methylidene-2-oxo-3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-4-yl}oxy)-2-methylidene-3-oxopropyl 2-(hydroxymethyl)but-2-enoate
WikidataQ105020207
Mol. formulaC24H30O7
CAS registry number-
Mol. weight430.4917

Representations

Temporary LOTUS idLTS0230499
Name3-({6,10-dimethyl-3-methylidene-2-oxo-3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-4-yl}oxy)-2-methylidene-3-oxopropyl 2-(hydroxymethyl)but-2-enoate
Canonical SMILESC=C(COC(=O)C(=CC)CO)C(=O)OC1CC(C)=CCCC(C)=CC2OC(=O)C(=C)C21
2D SMILESC=C(COC(=O)C(=CC)CO)C(=O)OC1CC(C)=CCCC(C)=CC2OC(=O)C(=C)C21
IUPAC name3-({6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl}oxy)-2-methylidene-3-oxopropyl 2-(hydroxymethyl)but-2-enoate
InChIInChI=1S/C24H30O7/c1-6-18(12-25)24(28)29-13-16(4)22(26)30-19-10-14(2)8-7-9-15(3)11-20-21(19)17(5)23(27)31-20/h6,8,11,19-21,25H,4-5,7,9-10,12-13H2,1-3H3
InChIKeyGUJMGTHIANKKGJ-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2CCC=CCCC=CC12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Eupatoriastrum  Eupatoriastrum nelsonii Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsGermacrane sesquiterpenoids

Molecular Properties

Total atom number61
Heavy atom number31
Bond count32
Number of carbons24
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 0.96
Alogp4.06
Alogp216.47
Apol 67.8578
Bpol 41.4182
EccentricConnectivityIndexDescriptor 705
FmfDescriptor 0.4194
Fsp3 0.4583
FragmentComplexityDescriptor 2914.07
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber2790
Xlogp 2.732
ZagrebIndex 152
TopoPSA 99.13