Q105120058

[object Object]
Name5-{[5-(hexanoyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyl-2-({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-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl decanoate
WikidataQ105120058
Mol. formulaC62H108O25
CAS registry number-
Mol. weight1253.5084

Representations

Temporary LOTUS idLTS0053475
Name5-{[5-(hexanoyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyl-2-({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-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl decanoate
Canonical SMILESCCCCCCCCCC(=O)OC1C(OC2C(C)OC3OC4C(OC(CCCCC)CCCCCCCCCC(=O)OC3C2O)OC(C)C(O)C4O)OC(C)C(OC2OC(C)C(OC(=O)CCCCC)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O
2D SMILESCCCCCCCCCC(=O)OC1C(OC2C(C)OC3OC4C(OC(CCCCC)CCCCCCCCCC(=O)OC3C2O)OC(C)C(O)C4O)OC(C)C(OC2OC(C)C(OC(=O)CCCCC)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O
IUPAC name5-{[5-(hexanoyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyl-2-({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-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl decanoate
InChIInChI=1S/C62H108O25/c1-8-11-14-15-17-21-27-32-42(66)83-57-56(87-59-48(72)45(69)44(68)39(33-63)80-59)53(85-58-49(73)47(71)51(35(5)76-58)81-40(64)30-24-13-10-3)37(7)78-62(57)84-52-36(6)77-61-55(50(52)74)82-41(65)31-26-22-19-16-18-20-25-29-38(28-23-12-9-2)79-60-54(86-61)46(70)43(67)34(4)75-60/h34-39,43-63,67-74H,8-33H2,1-7H3
InChIKeyITHWOIDZLGRETC-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCCCCCCCCCCOC2CCCOC2OC3CCCOC13

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Convolvulaceae  Ipomoea  Ipomoea imperati Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Fatty acidsFatty acylsResin glycosides

Molecular Properties

Total atom number195
Heavy atom number87
Bond count92
Number of carbons62
Minimal number of rings6
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1
Alogp7.21
Alogp252.01
Apol 201.1836
Bpol 145.8484
EccentricConnectivityIndexDescriptor 4036
FmfDescriptor 0.5402
Fsp3 0.9516
FragmentComplexityDescriptor 32518.25
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 5
WienerPathNumber42160
Xlogp 8.679
ZagrebIndex 436
TopoPSA 353.27