Q105222541

[object Object]
Name(2s,3r,4r,5r,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl (4as,6as,6br,8ar,10s,12ar,12br,14bs)-2,6a,6b,9,9,12a-hexamethyl-10-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-3h-picene-4a-carboxylate
WikidataQ105222541
Mol. formulaC47H74O17
CAS registry number-
Mol. weight911.0821

Representations

Temporary LOTUS idLTS0249042
Name(2s,3r,4r,5r,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl (4as,6as,6br,8ar,10s,12ar,12br,14bs)-2,6a,6b,9,9,12a-hexamethyl-10-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-3h-picene-4a-carboxylate
Canonical SMILESCC1=C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)CC1
2D SMILESCC1=CC2C3=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)CC1
IUPAC name(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a-carboxylate
InChIInChI=1S/C47H74O17/c1-21-10-15-47(42(58)64-41-37(57)34(54)38(26(20-49)61-41)63-40-36(56)33(53)31(51)25(19-48)60-40)17-16-45(6)23(24(47)18-21)8-9-28-44(5)13-12-29(43(3,4)27(44)11-14-46(28,45)7)62-39-35(55)32(52)30(50)22(2)59-39/h8,18,22,24-41,48-57H,9-17,19-20H2,1-7H3/t22-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,34+,35+,36+,37+,38-,39-,40-,41-,44-,45+,46+,47-/m0/s1
InChIKeyQJCDDSARZTYPAM-VQEUXUGXSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CC2C3=CCC4C(CCC5CCCCC54)C3CCC2CC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Lactuca  Lactuca serriola Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsOleanane triterpenoids

Molecular Properties

Total atom number138
Heavy atom number64
Bond count71
Number of carbons47
Minimal number of rings8
Maximal number of rings17

Molecular Descriptors

NP-likeness score 1.19
Alogp1.46
Alogp22.12
Apol 145.6967
Bpol 93.3513
EccentricConnectivityIndexDescriptor 2831
FmfDescriptor 0.6875
Fsp3 0.8936
FragmentComplexityDescriptor 16993.17
PetitjeanNumber 0.4815
LipinskiRuleOf5Failures 3
WienerPathNumber19734
Xlogp 3.917
ZagrebIndex 372
TopoPSA 274.75