Q105192391

[object Object]
Name6-(hex-2-enoyloxy)-2-hydroxy-4a,5-dimethyl-3-(prop-1-en-2-yl)-octahydro-1h-naphthalen-1-yl hex-2-enoate
WikidataQ105192391
Mol. formulaC27H42O5
CAS registry number-
Mol. weight446.6204

Representations

Temporary LOTUS idLTS0221357
Name6-(hex-2-enoyloxy)-2-hydroxy-4a,5-dimethyl-3-(prop-1-en-2-yl)-octahydro-1h-naphthalen-1-yl hex-2-enoate
Canonical SMILESC=C(C)C1CC2(C)C(C)C(OC(=O)C=CCCC)CCC2C(OC(=O)C=CCCC)C1O
2D SMILESC=C(C)C1CC2(C)C(C)C(OC(=O)C=CCCC)CCC2C(OC(=O)C=CCCC)C1O
IUPAC name6-(hex-2-enoyloxy)-2-hydroxy-4a,5-dimethyl-3-(prop-1-en-2-yl)-decahydronaphthalen-1-yl hex-2-enoate
InChIInChI=1S/C27H42O5/c1-7-9-11-13-23(28)31-22-16-15-21-26(32-24(29)14-12-10-8-2)25(30)20(18(3)4)17-27(21,6)19(22)5/h11-14,19-22,25-26,30H,3,7-10,15-17H2,1-2,4-6H3
InChIKeyOHYNSHVRFQDLLU-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCC2CCCCC2C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Senecio  Senecio erubescens Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids--

Molecular Properties

Total atom number74
Heavy atom number32
Bond count33
Number of carbons27
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.01
Alogp6.55
Alogp242.87
Apol 79.5353
Bpol 51.6627
EccentricConnectivityIndexDescriptor 823
FmfDescriptor 0.3125
Fsp3 0.7037
FragmentComplexityDescriptor 4633.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber3041
Xlogp 6.667
ZagrebIndex 158
TopoPSA 72.83