Q105177440

[object Object]
Name3-[(5-{2-[5-({4-[2-(5-{[(2-carboxyacetyl)oxy]methyl}-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxolan-2-yl}oxy)oxolan-3-yl]ethyl}-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]-3-oxopropanoic acid
WikidataQ105177440
Mol. formulaC46H70O11
CAS registry number-
Mol. weight799.0432

Representations

Temporary LOTUS idLTS0044990
Name3-[(5-{2-[5-({4-[2-(5-{[(2-carboxyacetyl)oxy]methyl}-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxolan-2-yl}oxy)oxolan-3-yl]ethyl}-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]-3-oxopropanoic acid
Canonical SMILESCC1CCC2(C)C(COC(=O)CC(=O)O)=CCCC2C1(C)CCC1COC(OC2CC(CCC3(C)C(C)CCC4(C)C(COC(=O)CC(=O)O)=CCCC43)CO2)C1
2D SMILESCC1CCC2(C)C(COC(=O)CC(=O)O)=CCCC2C1(C)CCC1COC(OC2CC(CCC3(C)C(C)CCC4(C)C(COC(=O)CC(=O)O)=CCCC43)CO2)C1
IUPAC name3-[(5-{2-[5-({4-[2-(5-{[(2-carboxyacetyl)oxy]methyl}-1,2,4a-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)ethyl]oxolan-2-yl}oxy)oxolan-3-yl]ethyl}-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]-3-oxopropanoic acid
InChIInChI=1S/C46H70O11/c1-29-13-17-45(5)33(27-53-39(51)23-37(47)48)9-7-11-35(45)43(29,3)19-15-31-21-41(55-25-31)57-42-22-32(26-56-42)16-20-44(4)30(2)14-18-46(6)34(10-8-12-36(44)46)28-54-40(52)24-38(49)50/h9-10,29-32,35-36,41-42H,7-8,11-28H2,1-6H3,(H,47,48)(H,49,50)
InChIKeyNCYCDPNOVRNLKZ-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC(CCC2CCCC3C=CCCC32)CC1OC4OCC(CCC5CCCC6C=CCCC65)C4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Baccharis  Baccharis heterophylla Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Baccharis  Baccharis peruviana Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Baccharis  Baccharis magellanica Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Baccharis  Baccharis patagonica Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsColensane and Clerodane diterpenoids

Molecular Properties

Total atom number127
Heavy atom number57
Bond count62
Number of carbons46
Minimal number of rings6
Maximal number of rings8

Molecular Descriptors

NP-likeness score 1.22
Alogp8.03
Alogp264.54
Apol 136.4575
Bpol 89.9365
EccentricConnectivityIndexDescriptor 2800
FmfDescriptor 0.614
Fsp3 0.8261
FragmentComplexityDescriptor 14232.11
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber17354
Xlogp 11.802
ZagrebIndex 310
TopoPSA 154.89