Q105378024

[object Object]
Name(2r,3r,4s,5s,6r)-2-{[(1s,4ar,5r,8as)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
WikidataQ105378024
Mol. formulaC21H36O7
CAS registry number-
Mol. weight400.5072

Representations

Temporary LOTUS idLTS0220363
Name(2r,3r,4s,5s,6r)-2-{[(1s,4ar,5r,8as)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@@]2(C)CO)[C@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
2D SMILESC=C1CCC2C(C)(CO)CCCC2(C)C1COC1OC(CO)C(O)C(O)C1O
IUPAC name(2R,3R,4S,5S,6R)-2-{[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChIInChI=1S/C21H36O7/c1-12-5-6-15-20(2,11-23)7-4-8-21(15,3)13(12)10-27-19-18(26)17(25)16(24)14(9-22)28-19/h13-19,22-26H,1,4-11H2,2-3H3/t13-,14+,15-,16+,17-,18+,19+,20-,21+/m0/s1
InChIKeyZJORHKDLSPRMKY-MQFJMQJISA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCC2CCCCC2C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Dryopteridaceae  Dryopteris  Dryopteris fragrans Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsDrimane sesquiterpenoids

Molecular Properties

Total atom number64
Heavy atom number28
Bond count30
Number of carbons21
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1
Alogp0.76
Alogp20.57
Apol 66.5785
Bpol 43.1875
EccentricConnectivityIndexDescriptor 560
FmfDescriptor 0.6429
Fsp3 0.9048
FragmentComplexityDescriptor 3600.07
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1955
Xlogp 1.772
ZagrebIndex 152
TopoPSA 119.61