Q105186412

[object Object]
Name(2s,3r,4r,5s,6s)-5-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-6-methyl-2-{[(1r,3s,5s,6r,7r,8r,20s,22r,24r,25r,26s)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl]oxy}-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl dodecanoate
WikidataQ105186412
Mol. formulaC62H108O24
CAS registry number-
Mol. weight1237.5089

Representations

Temporary LOTUS idLTS0023131
Name(2s,3r,4r,5s,6s)-5-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-6-methyl-2-{[(1r,3s,5s,6r,7r,8r,20s,22r,24r,25r,26s)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl]oxy}-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl dodecanoate
Canonical SMILESCCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]3[C@@H]2O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
2D SMILESCCCCCCCCCCCC(=O)OC1C(OC2C(C)OC3OC4C(OC(CCCCC)CCCCCCCCCC(=O)OC3C2O)OC(C)C(O)C4O)OC(C)C(OC2OC(C)C(OC(=O)C(C)C)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O
IUPAC name(2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-6-methyl-2-{[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl dodecanoate
InChIInChI=1S/C62H108O24/c1-10-12-14-15-16-17-20-23-28-32-41(64)81-56-55(86-58-47(70)44(67)42(65)34(5)74-58)52(84-59-48(71)46(69)50(36(7)76-59)82-57(73)33(3)4)38(9)78-62(56)83-51-37(8)77-61-54(49(51)72)80-40(63)31-27-24-21-18-19-22-26-30-39(29-25-13-11-2)79-60-53(85-61)45(68)43(66)35(6)75-60/h33-39,42-56,58-62,65-72H,10-32H2,1-9H3/t34-,35+,36-,37-,38-,39-,42-,43-,44+,45-,46-,47+,48+,49+,50-,51-,52-,53+,54+,55+,56+,58-,59-,60-,61-,62-/m0/s1
InChIKeyNVTXDHJKFFXEEO-YULWDRIMSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCCCCCCCCCCOC2CCCOC2OC3CCCOC13

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Convolvulaceae  Ipomoea  Ipomoea pes-caprae Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Fatty acidsFatty acylsResin glycosides

Molecular Properties

Total atom number194
Heavy atom number86
Bond count91
Number of carbons62
Minimal number of rings6
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1
Alogp8.11
Alogp265.72
Apol 200.3816
Bpol 145.8484
EccentricConnectivityIndexDescriptor 3904
FmfDescriptor 0.5465
Fsp3 0.9516
FragmentComplexityDescriptor 32291.24
PetitjeanNumber 0.4828
LipinskiRuleOf5Failures 5
WienerPathNumber41063
Xlogp 9.106
ZagrebIndex 434
TopoPSA 333.04