Q105149946

[object Object]
Name(1r,2r,5s,8s,9s,10r,11r,13r)-5-hydroxy-11-methyl-6-methylidene-16-oxo-13-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid
WikidataQ105149946
Mol. formulaC25H34O11
CAS registry number-
Mol. weight510.5318

Representations

Temporary LOTUS idLTS0101774
Name(1r,2r,5s,8s,9s,10r,11r,13r)-5-hydroxy-11-methyl-6-methylidene-16-oxo-13-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid
Canonical SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
2D SMILESC=C1CC23CC1(O)CCC2C12CC(OC4OC(CO)C(O)C(O)C4O)CC(C)(C(=O)O1)C2C3C(=O)O
IUPAC name(1R,2R,5S,8S,9S,10R,11R,13R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-13-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid
InChIInChI=1S/C25H34O11/c1-10-5-23-9-24(10,33)4-3-13(23)25-7-11(34-20-17(29)16(28)15(27)12(8-26)35-20)6-22(2,21(32)36-25)18(25)14(23)19(30)31/h11-18,20,26-29,33H,1,3-9H2,2H3,(H,30,31)/t11-,12-,13-,14-,15-,16+,17-,18-,20-,22-,23+,24+,25-/m1/s1
InChIKeyLCQKMIMLBQEMSB-VMWKOPFVSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC2CCCC13C2CC45CCC(CCC43)C5

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Phaseolus  Phaseolus coccineus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsGibberellins

Molecular Properties

Total atom number70
Heavy atom number36
Bond count41
Number of carbons25
Minimal number of rings6
Maximal number of rings16

Molecular Descriptors

NP-likeness score 1.65
Alogp-1.41
Alogp22
Apol 75.493
Bpol 44.833
EccentricConnectivityIndexDescriptor 822
FmfDescriptor 0.6667
Fsp3 0.84
FragmentComplexityDescriptor 4365.11
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 3
WienerPathNumber3477
Xlogp -1.412
ZagrebIndex 222
TopoPSA 183.21