Q105159565

[object Object]
Name(1s,3r,5s,7r,9s,10s,12r,14r,15s,18r,19r,22r)-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-23-ene-14-carbaldehyde
WikidataQ105159565
Mol. formulaC29H38O9
CAS registry number-
Mol. weight530.6077

Representations

Temporary LOTUS idLTS0088154
Name(1s,3r,5s,7r,9s,10s,12r,14r,15s,18r,19r,22r)-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-23-ene-14-carbaldehyde
Canonical SMILESC[C@@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC=C5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1
2D SMILESCC1CC(O)C2(O)OC3CC4(C=O)C(CC=C5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)CC3OC2O1
IUPAC name(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,22R)-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-23-ene-14-carbaldehyde
InChIInChI=1S/C29H38O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h4,10,14-15,17-19,21-23,25,31,33-34H,3,5-9,11-13H2,1-2H3/t15-,17+,18-,19+,21-,22-,23+,25+,26-,27-,28+,29+/m1/s1
InChIKeyLYTOHESBUGTAQI-XUJBKRNKSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=C(C1)C2CCC3C4=CCC5CC6OC7OCCCC7OC6CC5C4CCC23

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Gomphocarpus  Gomphocarpus sinaicus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsAndrostane steroids

Molecular Properties

Total atom number76
Heavy atom number38
Bond count44
Number of carbons29
Minimal number of rings7
Maximal number of rings19

Molecular Descriptors

NP-likeness score 1.18
Alogp1.49
Alogp22.21
Apol 83.5961
Bpol 51.1219
EccentricConnectivityIndexDescriptor 1088
FmfDescriptor 0.7895
Fsp3 0.7931
FragmentComplexityDescriptor 5318.09
PetitjeanNumber 0.4706
LipinskiRuleOf5Failures 1
WienerPathNumber4252
Xlogp 0.732
ZagrebIndex 234
TopoPSA 131.75