Q105115542

[object Object]
Name(2s)-2-[(1r,2r,3as,3bs,7s,9ar,9bs,11as)-7-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-3-one
WikidataQ105115542
Mol. formulaC45H74O18
CAS registry number-
Mol. weight903.06

Representations

Temporary LOTUS idLTS0152920
Name(2s)-2-[(1r,2r,3as,3bs,7s,9ar,9bs,11as)-7-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-3-one
Canonical SMILESCC(CCC(=O)[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
2D SMILESCC(CCC(=O)C(C)C1C(O)CC2C3CC=C4CC(OC5OC(CO)C(OC6OC(C)C(O)C(O)C6O)C(O)C5O)CCC4(C)C3CCC21C)COC1OC(CO)C(O)C(O)C1O
IUPAC name(2S)-2-[(1R,2R,3aS,3bS,7S,9aR,9bS,11aS)-7-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-6-methyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-3-one
InChIInChI=1S/C45H74O18/c1-19(18-58-41-37(55)35(53)33(51)29(16-46)61-41)6-9-27(48)20(2)31-28(49)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)60-43-39(57)36(54)40(30(17-47)62-43)63-42-38(56)34(52)32(50)21(3)59-42/h7,19-21,23-26,28-43,46-47,49-57H,6,8-18H2,1-5H3/t19?,20-,21+,23+,24-,25+,26+,28-,29-,30-,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41-,42+,43-,44+,45+/m1/s1
InChIKeyILXXMYNIRCQYPP-DAISYDLXSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2CCCCC2C3CCC4CCCC4C3C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Solanum  Solanum abutiloides Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsCholestane steroids

Molecular Properties

Total atom number137
Heavy atom number63
Bond count69
Number of carbons45
Minimal number of rings7
Maximal number of rings13

Molecular Descriptors

NP-likeness score 1.02
Alogp-0.66
Alogp20.43
Apol 142.9787
Bpol 93.3513
EccentricConnectivityIndexDescriptor 3197
FmfDescriptor 0.6984
Fsp3 0.9333
FragmentComplexityDescriptor 16543.18
PetitjeanNumber 0.4839
LipinskiRuleOf5Failures 4
WienerPathNumber22170
Xlogp 0.691
ZagrebIndex 350
TopoPSA 294.98