Q105181688

[object Object]
Name4-[3a-hydroxy-7-({3-hydroxy-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-tetradecahydrocyclopenta[a]phenanthren-1-yl]-5h-furan-2-one
WikidataQ105181688
Mol. formulaC42H66O18
CAS registry number-
Mol. weight858.9643

Representations

Temporary LOTUS idLTS0084220
Name4-[3a-hydroxy-7-({3-hydroxy-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-tetradecahydrocyclopenta[a]phenanthren-1-yl]-5h-furan-2-one
Canonical SMILESCOC1C(O)C(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 SMILESCOC1C(O)C(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-({3-hydroxy-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-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one
InChIInChI=1S/C42H66O18/c1-18-35(60-38-33(49)31(47)29(45)26(59-38)17-54-16-25-28(44)30(46)32(48)37(51)58-25)36(53-4)34(50)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(43)55-15-19/h13,18,20-26,28-39,44-52H,5-12,14-17H2,1-4H3
InChIKeyNMBJULBBTZKKSQ-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=C(C1)C2CCC3C2CCC4C5CCCCC5CCC34

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 number126
Heavy atom number60
Bond count67
Number of carbons42
Minimal number of rings8
Maximal number of rings14

Molecular Descriptors

NP-likeness score 1.25
Alogp-0.57
Alogp20.32
Apol 132.3643
Bpol 88.4377
EccentricConnectivityIndexDescriptor 2921
FmfDescriptor 0.75
Fsp3 0.9286
FragmentComplexityDescriptor 14149.18
PetitjeanNumber 0.4828
LipinskiRuleOf5Failures 3
WienerPathNumber18508
Xlogp 0.296
ZagrebIndex 344
TopoPSA 272.98