Q104946399

[object Object]
Name[(4s,4as,7r,8ar)-4-hydroxy-1-methyl-7-(prop-1-en-2-yl)-4,5,6,7,8,8a-hexahydro-3h-naphthalen-4a-yl]methyl acetate
WikidataQ104946399
Mol. formulaC17H26O3
CAS registry number-
Mol. weight278.3872

Representations

Temporary LOTUS idLTS0132713
Name[(4s,4as,7r,8ar)-4-hydroxy-1-methyl-7-(prop-1-en-2-yl)-4,5,6,7,8,8a-hexahydro-3h-naphthalen-4a-yl]methyl acetate
Canonical SMILESC=C(C)[C@@H]1CC[C@]2(COC(C)=O)[C@@H](O)CC=C(C)[C@H]2C1
2D SMILESC=C(C)C1CCC2(COC(C)=O)C(O)CC=C(C)C2C1
IUPAC name[(2R,4aS,5S,8aR)-5-hydroxy-8-methyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-4a-yl]methyl acetate
InChIInChI=1S/C17H26O3/c1-11(2)14-7-8-17(10-20-13(4)18)15(9-14)12(3)5-6-16(17)19/h5,14-16,19H,1,6-10H2,2-4H3/t14-,15-,16+,17-/m1/s1
InChIKeyBUYXIXTTWJYHPK-WCXIOVBPSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CC2CCCCC2CC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Polyachyrus  Polyachyrus sphaerocephalus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsEudesmane sesquiterpenoids

Molecular Properties

Total atom number46
Heavy atom number20
Bond count21
Number of carbons17
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.01
Alogp2.94
Alogp28.64
Apol 49.6626
Bpol 31.2974
EccentricConnectivityIndexDescriptor 278
FmfDescriptor 0.5
Fsp3 0.7059
FragmentComplexityDescriptor 1829.03
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber750
Xlogp 3.246
ZagrebIndex 104
TopoPSA 46.53