Q105159482

[object Object]
Name(1s,8r,10r,11s,15r)-21-(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate
WikidataQ105159482
Mol. formulaC32H42O10
CAS registry number-
Mol. weight586.6711

Representations

Temporary LOTUS idLTS0119117
Name(1s,8r,10r,11s,15r)-21-(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate
Canonical SMILESCC(=O)OC1CC(O)[C@@]23COC(OC(=O)C(C)C)[C@]1(C)C2CC(O)[C@]1(C)C3C(=O)CC2(C)C(c3ccoc3)C[C@H]3O[C@]321
2D SMILESCC(=O)OC1CC(O)C23COC(OC(=O)C(C)C)C1(C)C2CC(O)C1(C)C3C(=O)CC2(C)C(c3ccoc3)CC3OC321
IUPAC name(1S,8R,10R,11S,15R)-21-(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate
InChIInChI=1S/C32H42O10/c1-15(2)26(37)41-27-29(5)20-10-21(35)30(6)25(31(20,14-39-27)22(36)11-23(29)40-16(3)33)19(34)12-28(4)18(17-7-8-38-13-17)9-24-32(28,30)42-24/h7-8,13,15,18,20-25,27,35-36H,9-12,14H2,1-6H3/t18?,20?,21?,22?,23?,24-,25?,27?,28?,29-,30-,31-,32-/m1/s1
InChIKeyLYPRXGBHIMCFLS-XTUDGWKLSA-N
Deep SMILEScould not be computed
Murcko Frameworko1ccc(c1)C2CC3OC34C2CCC5C4CCC6C7COCC65CCC7

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
TerpenoidsTriterpenoidsLanostane, Tirucallane and Euphane triterpenoids

Molecular Properties

Total atom number84
Heavy atom number42
Bond count48
Number of carbons32
Minimal number of rings7
Maximal number of rings22

Molecular Descriptors

NP-likeness score 1.02
Alogp1.08
Alogp21.17
Apol 92.3453
Bpol 58.3687
EccentricConnectivityIndexDescriptor 1053
FmfDescriptor 0.619
Fsp3 0.7813
FragmentComplexityDescriptor 6378.1
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 1
WienerPathNumber5009
Xlogp 1.389
ZagrebIndex 260
TopoPSA 145.03