Q105210949

[object Object]
Name1-benzoyl-11-(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-6,6,13,13-tetramethyl-3-(3-methylbut-2-en-1-yl)-5-oxatetracyclo[7.3.1.0³,⁷.0⁴,¹¹]tridecane-2,12-dione
WikidataQ105210949
Mol. formulaC38H50O5
CAS registry number-
Mol. weight586.802

Representations

Temporary LOTUS idLTS0231255
Name1-benzoyl-11-(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-6,6,13,13-tetramethyl-3-(3-methylbut-2-en-1-yl)-5-oxatetracyclo[7.3.1.0³,⁷.0⁴,¹¹]tridecane-2,12-dione
Canonical SMILESCC(C)=CCCC(C)=CCC12CC3CC4C(C)(C)OC1(O)C4(CC=C(C)C)C(=O)C(C(=O)c1ccccc1)(C2=O)C3(C)C
2D SMILESCC(C)=CCCC(C)=CCC12CC3CC4C(C)(C)OC1(O)C4(CC=C(C)C)C(=O)C(C(=O)c1ccccc1)(C2=O)C3(C)C
IUPAC name1-benzoyl-11-(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-6,6,13,13-tetramethyl-3-(3-methylbut-2-en-1-yl)-5-oxatetracyclo[7.3.1.0³,⁷.0⁴,¹¹]tridecane-2,12-dione
InChIInChI=1S/C38H50O5/c1-24(2)14-13-15-26(5)19-20-35-23-28-22-29-34(8,9)43-38(35,42)36(29,21-18-25(3)4)32(41)37(31(35)40,33(28,6)7)30(39)27-16-11-10-12-17-27/h10-12,14,16-19,28-29,42H,13,15,20-23H2,1-9H3
InChIKeyPLIMGUODTPFUKP-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC2CC3CC4CC(Cc5ccccc5)(C3)CC2C14

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Hypericaceae  Hypericum  Hypericum sampsonii Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Hypericaceae  Hypericum  Hypericum erectum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Hypericaceae  Hypericum  Hypericum sampsonii Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
PolyketidesMeroterpenoidsPolyprenylated cyclic polyketides (Hop meroterpenoids)

Molecular Properties

Total atom number93
Heavy atom number43
Bond count47
Number of carbons38
Minimal number of rings5
Maximal number of rings15

Molecular Descriptors

NP-likeness score 1.19
Alogp7.67
Alogp258.76
Apol 104.2297
Bpol 59.4503
EccentricConnectivityIndexDescriptor 1050
FmfDescriptor 0.4651
Fsp3 0.6053
FragmentComplexityDescriptor 7603.05
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 2
WienerPathNumber5261
Xlogp 7.765
ZagrebIndex 250
TopoPSA 80.67