Q105225175

[object Object]
NameMethyl (1s,4s,5r,6s,7r,8s,10s,14s,15s,16r,18s,19r,22r,23r,25s,26s)-7,14,25-trihydroxy-12-isopropyl-4-methoxy-6,16,22-trimethyl-23-{[(2e)-2-methylbut-2-enoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate
WikidataQ105225175
Mol. formulaC36H50O13
CAS registry number-
Mol. weight690.7758

Representations

Temporary LOTUS idLTS0018167
NameMethyl (1s,4s,5r,6s,7r,8s,10s,14s,15s,16r,18s,19r,22r,23r,25s,26s)-7,14,25-trihydroxy-12-isopropyl-4-methoxy-6,16,22-trimethyl-23-{[(2e)-2-methylbut-2-enoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate
Canonical SMILESC/C=C(\C)C(=O)O[C@@H]1C[C@H](O)[C@]23CO[C@](OC)(C(=O)OC)[C@H]2[C@@]2(C)[C@H](O[C@]4(C)[C@H]5C[C@H](O[C@H]6OC(C(C)C)=C[C@@]65O)[C@]24O)[C@@H]2OC[C@@]1(C)[C@H]23
2D SMILESCC=C(C)C(=O)OC1CC(O)C23COC(OC)(C(=O)OC)C2C2(C)C(OC4(C)C5CC(OC6OC(C(C)C)=CC65O)C42O)C2OCC1(C)C23
IUPAC namemethyl (1S,4S,5R,6S,7R,8S,10S,14S,15S,16R,18S,19R,22R,23R,25S,26S)-7,14,25-trihydroxy-4-methoxy-6,16,22-trimethyl-23-{[(2E)-2-methylbut-2-enoyl]oxy}-12-(propan-2-yl)-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate
InChIInChI=1S/C36H50O13/c1-10-17(4)26(38)47-21-12-20(37)33-15-45-35(43-9,28(39)42-8)27(33)31(6)25(23-24(33)30(21,5)14-44-23)49-32(7)19-11-22(36(31,32)41)48-29-34(19,40)13-18(46-29)16(2)3/h10,13,16,19-25,27,29,37,40-41H,11-12,14-15H2,1-9H3/b17-10+/t19-,20+,21-,22+,23-,24+,25-,27+,29-,30-,31-,32-,33+,34+,35+,36+/m1/s1
InChIKeyQOWRDPMWBAKMFL-REVSGPEJSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC2C3C(OC4C5CC(OC6OC=CC65)C43)C7OCC8CCCC2(C1)C78

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 number99
Heavy atom number49
Bond count56
Number of carbons36
Minimal number of rings8
Maximal number of rings47

Molecular Descriptors

NP-likeness score 1.32
Alogp0.38
Alogp20.14
Apol 107.1257
Bpol 71.9043
EccentricConnectivityIndexDescriptor 1347
FmfDescriptor 0.551
Fsp3 0.8333
FragmentComplexityDescriptor 8884.13
PetitjeanNumber 0.4706
LipinskiRuleOf5Failures 2
WienerPathNumber7219
Xlogp 0.996
ZagrebIndex 308
TopoPSA 168.67