Q104937859

[object Object]
NameMethyl 25-(acetyloxy)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-23-[(2-methylbut-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate
WikidataQ104937859
Mol. formulaC35H46O14
CAS registry number-
Mol. weight690.7327

Representations

Temporary LOTUS idLTS0275017
NameMethyl 25-(acetyloxy)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-23-[(2-methylbut-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate
Canonical SMILESCC=C(C)C(=O)OC1CC(OC(C)=O)C23COC(OC)(C(=O)OC)C2C2(C)C(OC4(C)C5CC(OC6OC=CC65O)C42O)C2OCC1(C)C23
2D SMILESCC=C(C)C(=O)OC1CC(OC(C)=O)C23COC(OC)(C(=O)OC)C2C2(C)C(OC4(C)C5CC(OC6OC=CC65O)C42O)C2OCC1(C)C23
IUPAC namemethyl 25-(acetyloxy)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-23-[(2-methylbut-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate
InChIInChI=1S/C35H46O14/c1-9-16(2)25(37)47-19-13-20(46-17(3)36)32-15-45-34(42-8,27(38)41-7)26(32)30(5)24(22-23(32)29(19,4)14-44-22)49-31(6)18-12-21(35(30,31)40)48-28-33(18,39)10-11-43-28/h9-11,18-24,26,28,39-40H,12-15H2,1-8H3
InChIKeyBLAIECFCUANTLG-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC2C3C(OC4C5CC(OC6OC=CC65)C43)C7OCC8CCCC2(C1)C78

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Meliaceae  Melia  Melia azedarach Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Meliaceae  Melia  Melia azedarach Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Meliaceae  Melia  Melia azedarach Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsLimonoids

Molecular Properties

Total atom number95
Heavy atom number49
Bond count56
Number of carbons35
Minimal number of rings8
Maximal number of rings47

Molecular Descriptors

NP-likeness score 1.32
Alogp-0.6
Alogp20.36
Apol 103.5005
Bpol 70.4055
EccentricConnectivityIndexDescriptor 1232
FmfDescriptor 0.551
Fsp3 0.8
FragmentComplexityDescriptor 8052.14
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 2
WienerPathNumber6922
Xlogp 0.954
ZagrebIndex 306
TopoPSA 174.74