Q105113735

[object Object]
Name7-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-hydroxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one
WikidataQ105113735
Mol. formulaC26H36O7
CAS registry number-
Mol. weight460.5608

Representations

Temporary LOTUS idLTS0141540
Name7-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-hydroxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one
Canonical SMILESCc1occc1C1CCC2C(CC=C3CC(OC4CC(O)C(O)C(C)O4)C(O)CC32C)C1=O
2D SMILESCc1occc1C1CCC2C(CC=C3CC(OC4CC(O)C(O)C(C)O4)C(O)CC32C)C1=O
IUPAC name7-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-hydroxy-4b-methyl-2-(2-methylfuran-3-yl)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-one
InChIInChI=1S/C26H36O7/c1-13-16(8-9-31-13)17-6-7-19-18(25(17)30)5-4-15-10-22(21(28)12-26(15,19)3)33-23-11-20(27)24(29)14(2)32-23/h4,8-9,14,17-24,27-29H,5-7,10-12H2,1-3H3
InChIKeyIISGRULJTJEYQC-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworko1ccc(c1)C2CCC3C4C(=CCC3C2)CCCC4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Vincetoxicum  Vincetoxicum sublanceolatum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsPregnane steroids

Molecular Properties

Total atom number69
Heavy atom number33
Bond count37
Number of carbons26
Minimal number of rings5
Maximal number of rings8

Molecular Descriptors

NP-likeness score 1.02
Alogp1.88
Alogp23.53
Apol 75.3785
Bpol 46.0615
EccentricConnectivityIndexDescriptor 888
FmfDescriptor 0.7879
Fsp3 0.7308
FragmentComplexityDescriptor 4273.07
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber3250
Xlogp 0.912
ZagrebIndex 188
TopoPSA 109.36