Q104988802

[object Object]
Name(4ar,6bs,8ar,12ar,12bs,14ar,14br)-4,4,6b,8a,11,12,12b,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1h-picen-3-yl acetate
WikidataQ104988802
Mol. formulaC32H52O2
CAS registry number-
Mol. weight468.7553

Representations

Temporary LOTUS idLTS0227932
Name(4ar,6bs,8ar,12ar,12bs,14ar,14br)-4,4,6b,8a,11,12,12b,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1h-picen-3-yl acetate
Canonical SMILESCC(=O)OC1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H]5C(C)C(C)CC[C@]5(C)CC[C@]4(C)C3=CC[C@H]2C1(C)C
2D SMILESCC(=O)OC1CCC2(C)C3CCC4(C)C5C(C)C(C)CCC5(C)CCC4(C)C3=CCC2C1(C)C
IUPAC name(4aR,6bS,8aR,12aR,12bS,14aR,14bR)-4,4,6b,8a,11,12,12b,14b-octamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl acetate
InChIInChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)24-10-11-25-28(4,5)26(34-22(3)33)14-16-30(25,7)23(24)13-17-32(31,9)27(29)21(20)2/h10,20-21,23,25-27H,11-19H2,1-9H3/t20?,21?,23-,25-,26?,27+,29+,30+,31+,32-/m0/s1
InChIKeyDTHUXXMWYWKQKX-CZLKUIKESA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C(CCC3C2CCC4CCCCC43)C5CCCCC5C1

Organism taxonomy


KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Tracheophyta  Asteraceae  Crepidiastrum  Crepidiastrum sonchifolium 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Ixeris  Ixeris chinensis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Picris  Picris hieracioides Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Araliaceae  Eleutherococcus  Eleutherococcus trichodon Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsBauerane triterpenoids

Molecular Properties

Total atom number86
Heavy atom number34
Bond count38
Number of carbons32
Minimal number of rings5
Maximal number of rings14

Molecular Descriptors

NP-likeness score 1
Alogp7.73
Alogp259.73
Apol 92.5972
Bpol 59.7208
EccentricConnectivityIndexDescriptor 790
FmfDescriptor 0.6471
Fsp3 0.9063
FragmentComplexityDescriptor 6978.02
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber3012
Xlogp 12.188
ZagrebIndex 206
TopoPSA 26.3