Q105325455

[object Object]
Name(2s,3s,4s,5r,6r)-6-{[(3s,4ar,6ar,6bs,8ar,11r,14ar,14bs)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,14a-decahydro-1h-picen-3-yl]oxy}-5-{[(2r,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
WikidataQ105325455
Mol. formulaC42H60O16
CAS registry number-
Mol. weight820.9178

Representations

Temporary LOTUS idLTS0060325
Name(2s,3s,4s,5r,6r)-6-{[(3s,4ar,6ar,6bs,8ar,11r,14ar,14bs)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,14a-decahydro-1h-picen-3-yl]oxy}-5-{[(2r,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
Canonical SMILESCC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C=CC2=C3C[C@@](C)(C(=O)O)CC(=O)[C@]3(C)CC[C@]21C
2D SMILESCC1(C(=O)O)CC(=O)C2(C)CCC3(C)C(=C2C1)C=CC1C2(C)CCC(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O)C(O)C4O)C(C)(C)C2CCC13C
IUPAC name(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aR,11R,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-9-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,14a,14b-octadecahydropicen-3-yl]oxy}-5-{[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
InChIInChI=1S/C42H60O16/c1-37(2)20-10-13-42(7)21(9-8-18-19-16-38(3,36(53)54)17-22(43)39(19,4)14-15-41(18,42)6)40(20,5)12-11-23(37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h8-9,20-21,23-31,34-35,44-48H,10-17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t20-,21+,23-,24-,25-,26-,27-,28+,29-,30-,31+,34-,35+,38+,39+,40-,41+,42+/m0/s1
InChIKeyXCWAULHLXDCTBW-YCWMJZBTSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CC2C(CCC3CCCCC32)C4C1=C5CCCCC5CC4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Glycyrrhiza  Glycyrrhiza yunnanensis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|TerpenoidsTriterpenoids|TriterpenoidsOleanane triterpenoids|Lanostane, Tirucallane and Euphane triterpenoids

Molecular Properties

Total atom number118
Heavy atom number58
Bond count64
Number of carbons42
Minimal number of rings7
Maximal number of rings16

Molecular Descriptors

NP-likeness score 1.19
Alogp1.95
Alogp23.82
Apol 126.7596
Bpol 77.0884
EccentricConnectivityIndexDescriptor 2064
FmfDescriptor 0.6207
Fsp3 0.8095
FragmentComplexityDescriptor 12070.16
PetitjeanNumber 0.4762
LipinskiRuleOf5Failures 3
WienerPathNumber14060
Xlogp 3.983
ZagrebIndex 342
TopoPSA 267.04