Q77510277

[object Object]
Name(3as,5ar,6s)-3a-(hydroxymethyl)-1-(1-hydroxypropan-2-yl)-6-methoxy-5a-methyl-2h,3h,4h,5h,6h,7h-cyclohepta[e]indene-8-carbaldehyde
WikidataQ77510277
Mol. formulaC21H30O4
CAS registry number-
Mol. weight346.4613

Representations

Temporary LOTUS idLTS0139646
Name(3as,5ar,6s)-3a-(hydroxymethyl)-1-(1-hydroxypropan-2-yl)-6-methoxy-5a-methyl-2h,3h,4h,5h,6h,7h-cyclohepta[e]indene-8-carbaldehyde
Canonical SMILESCO[C@H]1CC(C=O)=CC=C2C3=C(C(C)CO)CC[C@]3(CO)CC[C@]21C
2D SMILESCOC1CC(C=O)=CC=C2C3=C(C(C)CO)CCC3(CO)CCC21C
IUPAC name(3aS,5aR,6S)-3a-(hydroxymethyl)-1-(1-hydroxypropan-2-yl)-6-methoxy-5a-methyl-2H,3H,3aH,4H,5H,5aH,6H,7H-cyclohepta[e]indene-8-carbaldehyde
InChIInChI=1S/C21H30O4/c1-14(11-22)16-6-7-21(13-24)9-8-20(2)17(19(16)21)5-4-15(12-23)10-18(20)25-3/h4-5,12,14,18,22,24H,6-11,13H2,1-3H3/t14?,18-,20+,21+/m0/s1
InChIKeyYNWVJYUTUMCIQZ-ISGZNDKYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC=1C=C2C3=CCCC3CCC2CCC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Fungi  Basidiomycota  Bankeraceae  Sarcodon  Sarcodon scabrosus Wikidata logo
 Eukaryota  Fungi  Basidiomycota  Bankeraceae  Hydnellum  Hydnellum scabrosum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and Phenylpropanoids|Shikimates and PhenylpropanoidsSesquiterpenoids|Diterpenoids|Cyathane diterpenoids

Molecular Properties

Total atom number55
Heavy atom number25
Bond count27
Number of carbons21
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.06
Alogp2.12
Alogp24.49
Apol 60.1718
Bpol 35.6702
EccentricConnectivityIndexDescriptor 399
FmfDescriptor 0.56
Fsp3 0.6667
FragmentComplexityDescriptor 2649.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1264
Xlogp 0.001
ZagrebIndex 136
TopoPSA 66.76