Q105182484

[object Object]
Name(1s,5e,7e,9r,10r,11r,12s,13r,14r,18s,19r,20s,24r,28s,29r,30r)-10-ethenyl-24,29-dihydroxy-22-(hydroxymethyl)-18,26,30-trimethyl-12-[(1e,3e,5e)-nona-1,3,5-trien-1-yl]-2,16-dioxaheptacyclo[16.13.0.0¹,¹⁹.0⁹,¹⁴.0¹¹,¹³.0²⁰,²⁹.0²⁴,²⁸]hentriaconta-5,7,21,26-tetraene-3,15,25-trione
WikidataQ105182484
Mol. formulaC44H54O8
CAS registry number-
Mol. weight710.8964

Representations

Temporary LOTUS idLTS0254201
Name(1s,5e,7e,9r,10r,11r,12s,13r,14r,18s,19r,20s,24r,28s,29r,30r)-10-ethenyl-24,29-dihydroxy-22-(hydroxymethyl)-18,26,30-trimethyl-12-[(1e,3e,5e)-nona-1,3,5-trien-1-yl]-2,16-dioxaheptacyclo[16.13.0.0¹,¹⁹.0⁹,¹⁴.0¹¹,¹³.0²⁰,²⁹.0²⁴,²⁸]hentriaconta-5,7,21,26-tetraene-3,15,25-trione
Canonical SMILESC=C[C@@H]1[C@H]2[C@H](/C=C/C=C/C=C/CCC)[C@H]2[C@@H]2C(=O)OC[C@]3(C)[C@H]4[C@@H]5C=C(CO)C[C@]6(O)C(=O)C(C)=C[C@H]6[C@@]5(O)[C@H](C)C[C@]43OC(=O)C/C=C/C=C/[C@H]12
2D SMILESC=CC1C2C=CC=CCC(=O)OC34CC(C)C5(O)C(C=C(CO)CC6(O)C(=O)C(C)=CC65)C3C4(C)COC(=O)C2C2C(C=CC=CC=CCCC)C12
IUPAC name(1S,5E,7E,9R,10R,11R,12S,13R,14R,18S,19R,20S,24R,28S,29R,30R)-10-ethenyl-24,29-dihydroxy-22-(hydroxymethyl)-18,26,30-trimethyl-12-[(1E,3E,5E)-nona-1,3,5-trien-1-yl]-2,16-dioxaheptacyclo[16.13.0.0¹,¹⁹.0⁹,¹⁴.0¹¹,¹³.0²⁰,²⁹.0²⁴,²⁸]hentriaconta-5,7,21,26-tetraene-3,15,25-trione
InChIInChI=1S/C44H54O8/c1-6-8-9-10-11-12-14-18-31-35-29(7-2)30-17-15-13-16-19-34(46)52-43-22-27(4)44(50)32(38(43)41(43,5)25-51-40(48)37(30)36(31)35)21-28(24-45)23-42(49)33(44)20-26(3)39(42)47/h7,9-18,20-21,27,29-33,35-38,45,49-50H,2,6,8,19,22-25H2,1,3-5H3/b10-9+,12-11+,16-13+,17-15+,18-14+/t27-,29+,30-,31+,32+,33-,35+,36-,37-,38-,41-,42-,43+,44-/m1/s1
InChIKeyNOCZGDSJVOQKDP-IKZYMVNISA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC2C(C=CC=CCCOC34CCC5C6C=CCC6CC=CC5C4C3C1)CC7CC72

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Euphorbiaceae  Jatropha  Jatropha curcas Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsJatrophane diterpenoids

Molecular Properties

Total atom number106
Heavy atom number52
Bond count58
Number of carbons44
Minimal number of rings7
Maximal number of rings20

Molecular Descriptors

NP-likeness score 1.34
Alogp4.77
Alogp222.75
Apol 119.8628
Bpol 65.7392
EccentricConnectivityIndexDescriptor 1926
FmfDescriptor 0.5962
Fsp3 0.5682
FragmentComplexityDescriptor 9892.08
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber10469
Xlogp 6.491
ZagrebIndex 298
TopoPSA 130.36