Q104668003

[object Object]
Name4-{3a,9-dihydroxy-7-[(3-hydroxy-4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5h-furan-2-one
WikidataQ104668003
Mol. formulaC36H56O14
CAS registry number-
Mol. weight712.8228

Representations

Temporary LOTUS idLTS0120319
Name4-{3a,9-dihydroxy-7-[(3-hydroxy-4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5h-furan-2-one
Canonical SMILESCOC1C(O)C(OC2CC(O)C3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(CO)C(O)C(O)C1O
2D SMILESCOC1C(O)C(OC2CC(O)C3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(CO)C(O)C(O)C1O
IUPAC name4-{3a,9-dihydroxy-7-[(3-hydroxy-4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-2,5-dihydrofuran-2-one
InChIInChI=1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-12-18-5-6-22-21(35(18,3)24(38)13-19)7-9-34(2)20(8-10-36(22,34)44)17-11-25(39)46-15-17/h11,16,18-24,26-33,37-38,40-44H,5-10,12-15H2,1-4H3
InChIKeyCMUOOPXNBJLJQK-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=C(C1)C2CCC3C2CCC4C5CCCCC5CCC34

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Acokanthera  Acokanthera oblongifolia Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsCardenolides

Molecular Properties

Total atom number106
Heavy atom number50
Bond count56
Number of carbons36
Minimal number of rings7
Maximal number of rings13

Molecular Descriptors

NP-likeness score 1.24
Alogp-0.04
Alogp20
Apol 111.9284
Bpol 73.6736
EccentricConnectivityIndexDescriptor 1942
FmfDescriptor 0.72
Fsp3 0.9167
FragmentComplexityDescriptor 10094.14
PetitjeanNumber 0.4783
LipinskiRuleOf5Failures 3
WienerPathNumber10392
Xlogp 0.381
ZagrebIndex 290
TopoPSA 214.06