Q104913288

[object Object]
Name(2s,3s,4s,5r,6r)-6-{[(3s,4s,4ar,6ar,6bs,8ar,11s,12as,14ar,14br)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-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
WikidataQ104913288
Mol. formulaC42H62O17
CAS registry number-
Mol. weight838.9331

Representations

Temporary LOTUS idLTS0211967
Name(2s,3s,4s,5r,6r)-6-{[(3s,4s,4ar,6ar,6bs,8ar,11s,12as,14ar,14br)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-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 SMILESC[C@@]1(C(=O)O)CC(=O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
2D SMILESCC1(C(=O)O)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1
IUPAC name(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,11S,12aS,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-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/C42H62O17/c1-37(36(54)55)15-19-18-7-8-21-39(3)11-10-23(40(4,17-43)20(39)9-12-42(21,6)41(18,5)14-13-38(19,2)22(44)16-37)56-35-31(27(48)26(47)30(58-35)33(52)53)59-34-28(49)24(45)25(46)29(57-34)32(50)51/h7,19-21,23-31,34-35,43,45-49H,8-17H2,1-6H3,(H,50,51)(H,52,53)(H,54,55)/t19-,20+,21+,23-,24-,25-,26-,27-,28+,29-,30-,31+,34-,35+,37-,38+,39-,40+,41+,42+/m0/s1
InChIKeyAJNHVDTWPCYIJI-XGTOLUDASA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C3CCCCC3CCC2C4CCC5CCCCC5C4C1

Organism taxonomy


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

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsOleanane triterpenoids

Molecular Properties

Total atom number121
Heavy atom number59
Bond count65
Number of carbons42
Minimal number of rings7
Maximal number of rings16

Molecular Descriptors

NP-likeness score 1.19
Alogp1.11
Alogp21.24
Apol 128.8952
Bpol 79.2748
EccentricConnectivityIndexDescriptor 2089
FmfDescriptor 0.6102
Fsp3 0.8571
FragmentComplexityDescriptor 12707.17
PetitjeanNumber 0.4762
LipinskiRuleOf5Failures 3
WienerPathNumber14524
Xlogp 2.897
ZagrebIndex 346
TopoPSA 287.27