Q105018245

[object Object]
Name(2r,4ar,7r,8s,8ar)-8-[(3s)-3-hydroxy-3-methylpentyl]-4,4a,7,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol
WikidataQ105018245
Mol. formulaC20H36O2
CAS registry number-
Mol. weight308.4994

Representations

Temporary LOTUS idLTS0257894
Name(2r,4ar,7r,8s,8ar)-8-[(3s)-3-hydroxy-3-methylpentyl]-4,4a,7,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol
Canonical SMILESCC[C@](C)(O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=C[C@H](O)C[C@H]12
2D SMILESCCC(C)(O)CCC1(C)C(C)CCC2(C)C(C)=CC(O)CC21
IUPAC name(2R,4aR,7R,8S,8aR)-8-[(3S)-3-hydroxy-3-methylpentyl]-4,4a,7,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-ol
InChIInChI=1S/C20H36O2/c1-7-18(4,22)10-11-20(6)14(2)8-9-19(5)15(3)12-16(21)13-17(19)20/h12,14,16-17,21-22H,7-11,13H2,1-6H3/t14-,16+,17+,18+,19+,20+/m1/s1
InChIKeyGSYGABCZSUAKHS-CISPMOHPSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CC2CCCCC2CC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Aristolochiaceae  Aristolochia  Aristolochia chamissonis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsColensane and Clerodane diterpenoids

Molecular Properties

Total atom number58
Heavy atom number22
Bond count23
Number of carbons20
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.3
Alogp4.39
Alogp219.28
Apol 60.8085
Bpol 39.3555
EccentricConnectivityIndexDescriptor 324
FmfDescriptor 0.4545
Fsp3 0.9
FragmentComplexityDescriptor 3019.02
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 1
WienerPathNumber948
Xlogp 5.593
ZagrebIndex 120
TopoPSA 40.46