Q105162736

[object Object]
Name(1r,2r,4as,6as,6br,8ar,10s,12ar,12br,14bs)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
WikidataQ105162736
Mol. formulaC35H56O8
CAS registry number-
Mol. weight604.8157

Representations

Temporary LOTUS idLTS0046831
Name(1r,2r,4as,6as,6br,8ar,10s,12ar,12br,14bs)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
Canonical SMILESC[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
2D SMILESCC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1(C)O
IUPAC name(1R,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
InChIInChI=1S/C35H56O8/c1-19-10-15-35(29(39)40)17-16-32(5)20(27(35)34(19,7)41)8-9-23-31(4)13-12-24(30(2,3)22(31)11-14-33(23,32)6)43-28-26(38)25(37)21(36)18-42-28/h8,19,21-28,36-38,41H,9-18H2,1-7H3,(H,39,40)/t19-,21-,22+,23-,24+,25+,26-,27-,28+,31+,32-,33-,34-,35+/m1/s1
InChIKeyMFIXLWYJTVEVGO-DNOHTNDQSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C3CCCCC3CCC2C4CCC5CCCCC5C4C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Aquifoliaceae  Ilex  Ilex chinensis Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Aquifoliaceae  Ilex  Ilex purpurea Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsUrsane and Taraxastane triterpenoids

Molecular Properties

Total atom number99
Heavy atom number43
Bond count48
Number of carbons35
Minimal number of rings6
Maximal number of rings15

Molecular Descriptors

NP-likeness score 1.37
Alogp4.08
Alogp216.67
Apol 105.3564
Bpol 66.0096
EccentricConnectivityIndexDescriptor 1241
FmfDescriptor 0.6744
Fsp3 0.9143
FragmentComplexityDescriptor 9010.08
PetitjeanNumber 0.4706
LipinskiRuleOf5Failures 2
WienerPathNumber5962
Xlogp 5.913
ZagrebIndex 260
TopoPSA 136.68