Q105159131

[object Object]
Name(1r,6s,11s,16s,19r)-6-(furan-3-yl)-2,18,19,20-tetrahydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo[17.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶.0¹¹,²⁰]docosane-4,14-dione
WikidataQ105159131
Mol. formulaC26H32O10
CAS registry number-
Mol. weight504.5273

Representations

Temporary LOTUS idLTS0170772
Name(1r,6s,11s,16s,19r)-6-(furan-3-yl)-2,18,19,20-tetrahydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo[17.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶.0¹¹,²⁰]docosane-4,14-dione
Canonical SMILESCC1(C)C(O)[C@]2(O)C[C@@]34OC2(O)[C@]2(COC(=O)C[C@@H]12)C3CCC1(C)[C@H](c2ccoc2)OC(=O)CC14O
2D SMILESCC1(C)C(O)C2(O)CC34OC2(O)C2(COC(=O)CC12)C3CCC1(C)C(c2ccoc2)OC(=O)CC14O
IUPAC name(1R,6S,11S,16S,19R)-6-(furan-3-yl)-2,18,19,20-tetrahydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo[17.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶.0¹¹,²⁰]docosane-4,14-dione
InChIInChI=1S/C26H32O10/c1-20(2)15-8-16(27)34-12-22(15)14-4-6-21(3)18(13-5-7-33-10-13)35-17(28)9-25(21,31)24(14)11-23(30,19(20)29)26(22,32)36-24/h5,7,10,14-15,18-19,29-32H,4,6,8-9,11-12H2,1-3H3/t14?,15-,18-,19?,21?,22+,23+,24+,25?,26?/m0/s1
InChIKeyLXWTWJGKNFFMCZ-LFXXVLHOSA-N
Deep SMILEScould not be computed
Murcko Frameworko1ccc(c1)C2OCCC3C2CCC4C53OC6C(CCC7CCOCC674)C5

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Meliaceae  Khaya  Khaya anthotheca Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsLimonoids

Molecular Properties

Total atom number68
Heavy atom number36
Bond count42
Number of carbons26
Minimal number of rings7
Maximal number of rings27

Molecular Descriptors

NP-likeness score 1.49
Alogp-0.4
Alogp20.16
Apol 75.1174
Bpol 44.5626
EccentricConnectivityIndexDescriptor 741
FmfDescriptor 0.75
Fsp3 0.7692
FragmentComplexityDescriptor 4216.1
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber3023
Xlogp 0.676
ZagrebIndex 236
TopoPSA 155.89