Q105375610

[object Object]
Name(1r,3r,4r,4as,8as)-4-hydroxy-4-{2-[(2r)-2-hydroxy-5-oxo-2h-furan-3-yl]ethyl}-3,4a,8,8-tetramethyl-hexahydro-1h-naphthalen-1-yl acetate
WikidataQ105375610
Mol. formulaC22H34O6
CAS registry number-
Mol. weight394.5026

Representations

Temporary LOTUS idLTS0121601
Name(1r,3r,4r,4as,8as)-4-hydroxy-4-{2-[(2r)-2-hydroxy-5-oxo-2h-furan-3-yl]ethyl}-3,4a,8,8-tetramethyl-hexahydro-1h-naphthalen-1-yl acetate
Canonical SMILESCC(=O)O[C@@H]1C[C@@H](C)[C@](O)(CCC2=CC(=O)O[C@H]2O)[C@@]2(C)CCCC(C)(C)[C@H]12
2D SMILESCC(=O)OC1CC(C)C(O)(CCC2=CC(=O)OC2O)C2(C)CCCC(C)(C)C12
IUPAC name(1R,3R,4R,4aS,8aS)-4-hydroxy-4-{2-[(2R)-2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]ethyl}-3,4a,8,8-tetramethyl-decahydronaphthalen-1-yl acetate
InChIInChI=1S/C22H34O6/c1-13-11-16(27-14(2)23)18-20(3,4)8-6-9-21(18,5)22(13,26)10-7-15-12-17(24)28-19(15)25/h12-13,16,18-19,25-26H,6-11H2,1-5H3/t13-,16-,18+,19-,21+,22-/m1/s1
InChIKeyZHDFOHJIRGVVGC-UCHHTKOKSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=C(C1)CCC2CCCC3CCCCC23

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Vitex  Vitex agnus-castus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsLabdane diterpenoids

Molecular Properties

Total atom number62
Heavy atom number28
Bond count30
Number of carbons22
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.24
Alogp3.27
Alogp210.69
Apol 66.203
Bpol 42.917
EccentricConnectivityIndexDescriptor 535
FmfDescriptor 0.6071
Fsp3 0.8182
FragmentComplexityDescriptor 3340.06
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1843
Xlogp 3.688
ZagrebIndex 156
TopoPSA 93.06