Q105176245

[object Object]
Name(1s,2r,4r,5r,6s,8r,10r,11s,12r,14r,15r,16r,19s,21r)-21-(acetyloxy)-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-4-yl acetate
WikidataQ105176245
Mol. formulaC30H38O11
CAS registry number-
Mol. weight574.6173

Representations

Temporary LOTUS idLTS0015874
Name(1s,2r,4r,5r,6s,8r,10r,11s,12r,14r,15r,16r,19s,21r)-21-(acetyloxy)-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-4-yl acetate
Canonical SMILESCC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]312
2D SMILESCC(=O)OC1CC(O)C23COC(O)C1(C)C2CC(O)C1(C)C3C(=O)C(OC(C)=O)C2(C)C(c3ccoc3)CC3OC321
IUPAC name(1S,2R,4R,5R,6S,8R,10R,11S,12R,14R,15R,16R,19S,21R)-21-(acetyloxy)-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-4-yl acetate
InChIInChI=1S/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3/t16-,17-,18+,19-,20+,21+,23-,24-,25+,26+,27+,28+,29+,30-/m0/s1
InChIKeyNAHTXVIXCMUDLF-DUJPAFNYSA-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

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsLimonoids

Molecular Properties

Total atom number79
Heavy atom number41
Bond count47
Number of carbons30
Minimal number of rings7
Maximal number of rings22

Molecular Descriptors

NP-likeness score 1.02
Alogp-0.59
Alogp20.35
Apol 86.9601
Bpol 53.9959
EccentricConnectivityIndexDescriptor 954
FmfDescriptor 0.6341
Fsp3 0.7667
FragmentComplexityDescriptor 5585.11
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber4430
Xlogp 0.079
ZagrebIndex 256
TopoPSA 165.26