Q105343882

[object Object]
Name2-{[7-hydroxy-1-(3-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-tetradecahydro-1h-cyclopenta[a]phenanthren-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
WikidataQ105343882
Mol. formulaC39H68O13
CAS registry number-
Mol. weight744.9509

Representations

Temporary LOTUS idLTS0109209
Name2-{[7-hydroxy-1-(3-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-tetradecahydro-1h-cyclopenta[a]phenanthren-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILESCC(C)CCC(O)C(C)C1C(OC2OC(CO)C(O)C(O)C2O)CC2C3CCC4CC(O)CC(OC5OC(C)C(O)C(O)C5O)C4(C)C3CCC21C
2D SMILESCC(C)CCC(O)C(C)C1C(OC2OC(CO)C(O)C(O)C2O)CC2C3CCC4CC(O)CC(OC5OC(C)C(O)C(O)C5O)C4(C)C3CCC21C
IUPAC name2-{[7-hydroxy-1-(3-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-hexadecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChIInChI=1S/C39H68O13/c1-17(2)7-10-25(42)18(3)29-26(50-37-35(48)33(46)31(44)27(16-40)51-37)15-24-22-9-8-20-13-21(41)14-28(39(20,6)23(22)11-12-38(24,29)5)52-36-34(47)32(45)30(43)19(4)49-36/h17-37,40-48H,7-16H2,1-6H3
InChIKeyXWYZBVLUVOCIOL-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCC2C(C1)CCC3C4CCCC4CCC23

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Hyacinthaceae  Ornithogalum  Ornithogalum thyrsoides Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsCholestane steroids

Molecular Properties

Total atom number120
Heavy atom number52
Bond count57
Number of carbons39
Minimal number of rings6
Maximal number of rings12

Molecular Descriptors

NP-likeness score 1
Alogp1.46
Alogp22.12
Apol 124.4079
Bpol 82.0021
EccentricConnectivityIndexDescriptor 1566
FmfDescriptor 0.5962
Fsp3 1
FragmentComplexityDescriptor 12973.13
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 3
WienerPathNumber10131
Xlogp 4.437
ZagrebIndex 292
TopoPSA 218.99