Q105275559

[object Object]
Name(1s,2r,3r,5r,9r,10r,11s)-10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.0³,⁵]tetradecan-2-yl 3-methylbut-2-enoate
WikidataQ105275559
Mol. formulaC20H28O6
CAS registry number-
Mol. weight364.4335

Representations

Temporary LOTUS idLTS0036516
Name(1s,2r,3r,5r,9r,10r,11s)-10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.0³,⁵]tetradecan-2-yl 3-methylbut-2-enoate
Canonical SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)C=C(C)C)[C@H]1O[C@]1(C)CCC[C@@H](C)[C@H]2O
2D SMILESC=C1C(=O)OC2C(O)C(C)CCCC3(C)OC3C(OC(=O)C=C(C)C)C12
IUPAC name(1S,2R,3R,5R,9R,10R,11S)-10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.0³,⁵]tetradecan-2-yl 3-methylbut-2-enoate
InChIInChI=1S/C20H28O6/c1-10(2)9-13(21)24-17-14-12(4)19(23)25-16(14)15(22)11(3)7-6-8-20(5)18(17)26-20/h9,11,14-18,22H,4,6-8H2,1-3,5H3/t11-,14+,15-,16+,17-,18-,20-/m1/s1
InChIKeyUMHQHFHQQZZQGN-LKEAYODTSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2CC3OC3CCCCCC12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Blumea  Blumea balsamifera Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsGermacrane sesquiterpenoids

Molecular Properties

Total atom number54
Heavy atom number26
Bond count28
Number of carbons20
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 0.99
Alogp2.97
Alogp28.81
Apol 58.6822
Bpol 38.2738
EccentricConnectivityIndexDescriptor 428
FmfDescriptor 0.5385
Fsp3 0.7
FragmentComplexityDescriptor 2486.06
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1478
Xlogp 2.125
ZagrebIndex 142
TopoPSA 85.36