Q105272908

[object Object]
Name4,5-dihydroxy-2-methyl-6-({2-methyl-5-[(2-methylpropanoyl)oxy]-6-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)oxan-3-yl dodecanoate
WikidataQ105272908
Mol. formulaC62H108O24
CAS registry number-
Mol. weight1237.5089

Representations

Temporary LOTUS idLTS0149136
Name4,5-dihydroxy-2-methyl-6-({2-methyl-5-[(2-methylpropanoyl)oxy]-6-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)oxan-3-yl dodecanoate
Canonical SMILESCCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(OC(CCCCC)CCCCCCCCCC(=O)OC3C4O)OC(C)C(O)C5O)C(OC(=O)C(C)C)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O
2D SMILESCCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(OC(CCCCC)CCCCCCCCCC(=O)OC3C4O)OC(C)C(O)C5O)C(OC(=O)C(C)C)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O
IUPAC name4,5-dihydroxy-2-methyl-6-({2-methyl-5-[(2-methylpropanoyl)oxy]-6-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)oxan-3-yl dodecanoate
InChIInChI=1S/C62H108O24/c1-10-12-14-15-16-17-20-23-27-31-40(63)80-50-36(7)76-59(48(71)46(50)69)83-52-38(9)78-62(56(82-57(73)33(3)4)55(52)86-58-47(70)44(67)42(65)34(5)74-58)84-51-37(8)77-60-49(72)53(51)81-41(64)32-28-24-21-18-19-22-26-30-39(29-25-13-11-2)79-61-54(85-60)45(68)43(66)35(6)75-61/h33-39,42-56,58-62,65-72H,10-32H2,1-9H3
InChIKeyUHINHOUYEHFJGW-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2OCCCCCCCCCCCOC3OCCCC3OC1C2

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 4706
FmfDescriptor 0.5465
Fsp3 0.9516
FragmentComplexityDescriptor 32291.24
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 5
WienerPathNumber43214
Xlogp 9.106
ZagrebIndex 434
TopoPSA 333.04