Q105324262

[object Object]
Name(1r,2r,6s,8r,11r,12s,13r,16r,17r,19s,20r)-17-(acetyloxy)-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-{[(2e)-2-methylbut-2-enoyl]oxy}-4-oxo-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icos-9-en-19-yl benzoate
WikidataQ105324262
Mol. formulaC40H46O10
CAS registry number-
Mol. weight686.7888

Representations

Temporary LOTUS idLTS0222783
Name(1r,2r,6s,8r,11r,12s,13r,16r,17r,19s,20r)-17-(acetyloxy)-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-{[(2e)-2-methylbut-2-enoyl]oxy}-4-oxo-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icos-9-en-19-yl benzoate
Canonical SMILESC/C=C(\C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)[C@H](OC(C)=O)C[C@H](OC(=O)c4ccccc4)[C@](C)([C@H]4CC(=O)O[C@H]5C[C@@H](c6ccoc6)C(C)=C5[C@]14C)[C@@H]23
2D SMILESCC=C(C)C(=O)OC1C2OCC3(C)C(OC(C)=O)CC(OC(=O)c4ccccc4)C(C)(C23)C2CC(=O)OC3CC(c4ccoc4)C(C)=C3C12C
IUPAC name(1R,2R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-(acetyloxy)-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-{[(2E)-2-methylbut-2-enoyl]oxy}-4-oxo-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icos-9-en-19-yl benzoate
InChIInChI=1S/C40H46O10/c1-8-21(2)36(43)50-35-33-34-38(5,20-46-33)29(47-23(4)41)18-30(49-37(44)24-12-10-9-11-13-24)39(34,6)28-17-31(42)48-27-16-26(25-14-15-45-19-25)22(3)32(27)40(28,35)7/h8-15,19,26-30,33-35H,16-18,20H2,1-7H3/b21-8+/t26-,27+,28-,29-,30+,33-,34+,35-,38-,39+,40-/m1/s1
InChIKeyXAZZMXXFVRTLFW-MSEKIEPGSA-N
Deep SMILEScould not be computed
Murcko Frameworko1ccc(c1)C2C=C3C(OCCC4C3CC5OCC6CCC(OCc7ccccc7)C4C56)C2

Organism taxonomy


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 number96
Heavy atom number50
Bond count56
Number of carbons40
Minimal number of rings7
Maximal number of rings20

Molecular Descriptors

NP-likeness score 1
Alogp5.34
Alogp228.55
Apol 109.0925
Bpol 65.6155
EccentricConnectivityIndexDescriptor 1267
FmfDescriptor 0.66
Fsp3 0.55
FragmentComplexityDescriptor 7954.1
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 2
WienerPathNumber7846
Xlogp 5.027
ZagrebIndex 288
TopoPSA 127.57