Q104960123

[object Object]
Name4-[3a-hydroxy-7-({4-methoxy-6-methyl-5-[(3,4,5-trihydroxy-6-{[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]methyl}oxan-2-yl)oxy]oxan-2-yl}oxy)-9a,11a-dimethyl-3h,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5h-furan-2-one
WikidataQ104960123
Mol. formulaC42H64O17
CAS registry number-
Mol. weight840.949

Representations

Temporary LOTUS idLTS0223515
Name4-[3a-hydroxy-7-({4-methoxy-6-methyl-5-[(3,4,5-trihydroxy-6-{[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]methyl}oxan-2-yl)oxy]oxan-2-yl}oxy)-9a,11a-dimethyl-3h,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5h-furan-2-one
Canonical SMILESCOC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)=CCC43O)C2)OC(C)C1OC1OC(COCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O
2D SMILESCOC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)=CCC43O)C2)OC(C)C1OC1OC(COCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O
IUPAC name4-[3a-hydroxy-7-({4-methoxy-6-methyl-5-[(3,4,5-trihydroxy-6-{[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]methyl}oxan-2-yl)oxy]oxan-2-yl}oxy)-9a,11a-dimethyl-3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one
InChIInChI=1S/C42H64O17/c1-19-37(59-39-36(49)34(47)32(45)28(58-39)18-53-17-27-31(44)33(46)35(48)38(50)57-27)26(52-4)15-30(55-19)56-22-7-10-40(2)21(14-22)5-6-25-24(40)8-11-41(3)23(9-12-42(25,41)51)20-13-29(43)54-16-20/h9,13,19,21-22,24-28,30-39,44-51H,5-8,10-12,14-18H2,1-4H3
InChIKeyCIQCCXUYEZRWFT-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=C(C2=CCC3C2CCC4C5CCCCC5CCC34)C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Adenium  Adenium obesum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsCardenolides

Molecular Properties

Total atom number123
Heavy atom number59
Bond count66
Number of carbons42
Minimal number of rings8
Maximal number of rings14

Molecular Descriptors

NP-likeness score 1.25
Alogp-0.05
Alogp20
Apol 130.2288
Bpol 86.2512
EccentricConnectivityIndexDescriptor 2890
FmfDescriptor 0.7627
Fsp3 0.881
FragmentComplexityDescriptor 13478.17
PetitjeanNumber 0.4828
LipinskiRuleOf5Failures 3
WienerPathNumber17995
Xlogp 0.797
ZagrebIndex 338
TopoPSA 252.75