Q105035550

[object Object]
Name(1s,2s,6s,7r,9s,11s)-9-benzoyl-2-hydroxy-5,5,10,10-tetramethyl-1,7-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[7.3.1.0²,⁷.0⁶,¹¹]tridecane-8,13-dione
WikidataQ105035550
Mol. formulaC33H42O5
CAS registry number-
Mol. weight518.6848

Representations

Temporary LOTUS idLTS0230956
Name(1s,2s,6s,7r,9s,11s)-9-benzoyl-2-hydroxy-5,5,10,10-tetramethyl-1,7-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[7.3.1.0²,⁷.0⁶,¹¹]tridecane-8,13-dione
Canonical SMILESCC(C)=CC[C@@]12C[C@H]3[C@H]4C(C)(C)CO[C@]1(O)[C@@]4(CC=C(C)C)C(=O)[C@@](C(=O)c1ccccc1)(C2=O)C3(C)C
2D SMILESCC(C)=CCC12CC3C4C(C)(C)COC1(O)C4(CC=C(C)C)C(=O)C(C(=O)c1ccccc1)(C2=O)C3(C)C
IUPAC name(1S,2S,6S,7R,9S,11S)-9-benzoyl-2-hydroxy-5,5,10,10-tetramethyl-1,7-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[7.3.1.0²,⁷.0⁶,¹¹]tridecane-8,13-dione
InChIInChI=1S/C33H42O5/c1-20(2)14-16-30-18-23-24-28(5,6)19-38-33(30,37)31(24,17-15-21(3)4)27(36)32(26(30)35,29(23,7)8)25(34)22-12-10-9-11-13-22/h9-15,23-24,37H,16-19H2,1-8H3/t23-,24-,30-,31+,32+,33-/m0/s1
InChIKeyHYZGTOOAZWONDC-SXHOGQGHSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2C3CC4CC(Cc5ccccc5)(C3)CC2C14

Organism taxonomy


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 number80
Heavy atom number38
Bond count42
Number of carbons33
Minimal number of rings5
Maximal number of rings15

Molecular Descriptors

NP-likeness score 1.09
Alogp5.78
Alogp233.43
Apol 90.0953
Bpol 50.7047
EccentricConnectivityIndexDescriptor 701
FmfDescriptor 0.5263
Fsp3 0.6061
FragmentComplexityDescriptor 5650.05
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 2
WienerPathNumber3479
Xlogp 5.758
ZagrebIndex 228
TopoPSA 80.67