Q104920529

[object Object]
NameMethyl (1r,4as,5r,6r,8s,8ar)-6,8-dihydroxy-1,4a,6-trimethyl-5-[(3e)-3-methyl-5-[(2s)-3-methyl-5-oxo-2h-furan-2-yl]pent-3-en-1-yl]-hexahydro-2h-naphthalene-1-carboxylate
WikidataQ104920529
Mol. formulaC26H40O6
CAS registry number-
Mol. weight448.5932

Representations

Temporary LOTUS idLTS0262137
NameMethyl (1r,4as,5r,6r,8s,8ar)-6,8-dihydroxy-1,4a,6-trimethyl-5-[(3e)-3-methyl-5-[(2s)-3-methyl-5-oxo-2h-furan-2-yl]pent-3-en-1-yl]-hexahydro-2h-naphthalene-1-carboxylate
Canonical SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)[C@@H](CC/C(C)=C/C[C@@H]3OC(=O)C=C3C)[C@](C)(O)C[C@H](O)[C@H]21
2D SMILESCOC(=O)C1(C)CCCC2(C)C(CCC(C)=CCC3OC(=O)C=C3C)C(C)(O)CC(O)C12
IUPAC namemethyl (1R,4aS,5R,6R,8S,8aR)-6,8-dihydroxy-1,4a,6-trimethyl-5-[(3E)-3-methyl-5-[(2S)-3-methyl-5-oxo-2,5-dihydrofuran-2-yl]pent-3-en-1-yl]-decahydronaphthalene-1-carboxylate
InChIInChI=1S/C26H40O6/c1-16(8-10-19-17(2)14-21(28)32-19)9-11-20-24(3)12-7-13-25(4,23(29)31-6)22(24)18(27)15-26(20,5)30/h8,14,18-20,22,27,30H,7,9-13,15H2,1-6H3/b16-8+/t18-,19-,20+,22+,24+,25+,26+/m0/s1
InChIKeyAXGMJVVDWMSLFF-KUGYBGHRSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=CC1CC=CCCC2CCCC3CCCCC23

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Salvia  Salvia hypoleuca Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Salvia  Salvia sahendica Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsLabdane diterpenoids

Molecular Properties

Total atom number72
Heavy atom number32
Bond count34
Number of carbons26
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.26
Alogp4.09
Alogp216.71
Apol 77.2437
Bpol 49.4763
EccentricConnectivityIndexDescriptor 784
FmfDescriptor 0.625
Fsp3 0.7692
FragmentComplexityDescriptor 4484.06
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 0
WienerPathNumber2946
Xlogp 3.761
ZagrebIndex 174
TopoPSA 93.06