Q105139923

[object Object]
Name2-({5-[(acetyloxy)methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-[(5-methylhexanoyl)oxy]oxan-3-yl 5-methylheptanoate
WikidataQ105139923
Mol. formulaC29H50O14
CAS registry number-
Mol. weight622.7

Representations

Temporary LOTUS idLTS0159256
Name2-({5-[(acetyloxy)methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-[(5-methylhexanoyl)oxy]oxan-3-yl 5-methylheptanoate
Canonical SMILESCCC(C)CCCC(=O)OC1C(OC2(CO)OC(COC(C)=O)C(O)C2O)OC(CO)C(O)C1OC(=O)CCCC(C)C
2D SMILESCCC(C)CCCC(=O)OC1C(OC2(CO)OC(COC(C)=O)C(O)C2O)OC(CO)C(O)C1OC(=O)CCCC(C)C
IUPAC name2-({5-[(acetyloxy)methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-[(5-methylhexanoyl)oxy]oxan-3-yl 5-methylheptanoate
InChIInChI=1S/C29H50O14/c1-6-17(4)10-8-12-22(34)41-26-25(40-21(33)11-7-9-16(2)3)23(35)19(13-30)39-28(26)43-29(15-31)27(37)24(36)20(42-29)14-38-18(5)32/h16-17,19-20,23-28,30-31,35-37H,6-15H2,1-5H3
InChIKeyKEESNWUYZBUFIS-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworknot applicable

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Nicotiana  Nicotiana gossei Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsMonoterpenoidsAcyclic monoterpenoids

Molecular Properties

Total atom number93
Heavy atom number43
Bond count44
Number of carbons29
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1.6
Alogp1.86
Alogp23.45
Apol 95.6077
Bpol 69.0304
EccentricConnectivityIndexDescriptor 1115
FmfDescriptor 0.2791
Fsp3 0.8966
FragmentComplexityDescriptor 7030.14
PetitjeanNumber 0.4706
LipinskiRuleOf5Failures 3
WienerPathNumber6578
Xlogp 3.161
ZagrebIndex 210
TopoPSA 207.74