Q105178754

[object Object]
Name(1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl icosanoate
WikidataQ105178754
Mol. formulaC50H88O2
CAS registry number-
Mol. weight721.2344

Representations

Temporary LOTUS idLTS0248565
Name(1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl icosanoate
Canonical SMILESC=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
2D SMILESC=C(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CCCCCCCCCCCCCCCCCCC)C(C)(C)C5CCC43C)C12
IUPAC name(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysen-9-yl icosanoate
InChIInChI=1S/C50H88O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-44(51)52-43-32-34-48(7)41(46(43,4)5)31-35-50(9)42(48)29-28-40-45-39(38(2)3)30-33-47(45,6)36-37-49(40,50)8/h39-43,45H,2,10-37H2,1,3-9H3/t39-,40+,41-,42+,43-,45+,47+,48-,49+,50+/m0/s1
InChIKeyNFYGPMLJBIZLQV-GWEAMYOZSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCC2C(C1)CCC3C2CCC4C5CCCC5CCC43

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rosaceae  Pyrus  Pyrus pyrifolia Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsLupane triterpenoids

Molecular Properties

Total atom number140
Heavy atom number52
Bond count56
Number of carbons50
Minimal number of rings5
Maximal number of rings14

Molecular Descriptors

NP-likeness score 1
Alogp16.2
Alogp2262.59
Apol 148.2818
Bpol 99.0762
EccentricConnectivityIndexDescriptor 2801
FmfDescriptor 0.4038
Fsp3 0.94
FragmentComplexityDescriptor 18084.02
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 3
WienerPathNumber14612
Xlogp 22.567
ZagrebIndex 278
TopoPSA 26.3