Q104986074

[object Object]
Name(1s,3r,5s,7r,9r,10r,12r,14r,15s,18r,19r,22s,23r)-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazole]-14-carbaldehyde
WikidataQ104986074
Mol. formulaC31H41NO8S
CAS registry number-
Mol. weight587.7264

Representations

Temporary LOTUS idLTS0145473
Name(1s,3r,5s,7r,9r,10r,12r,14r,15s,18r,19r,22s,23r)-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazole]-14-carbaldehyde
Canonical SMILESC[C@@H]1C[C@]2(N=CCS2)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1
2D SMILESCC1CC2(N=CCS2)C2(O)OC3CC4(C=O)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)CC3OC2O1
IUPAC name(1S,3R,5S,7R,9R,10R,12R,14R,15S,18R,19R,22S,23R)-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-5'H-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazole]-14-carbaldehyde
InChIInChI=1S/C31H41NO8S/c1-17-13-30(32-9-10-41-30)31(36)26(38-17)39-23-12-19-3-4-22-21(28(19,16-33)14-24(23)40-31)5-7-27(2)20(6-8-29(22,27)35)18-11-25(34)37-15-18/h9,11,16-17,19-24,26,35-36H,3-8,10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23-,24-,26+,27-,28-,29+,30-,31-/m1/s1
InChIKeyDONIPVCAKBPJLH-DMSJIHDJSA-N
Deep SMILEScould not be computed
Murcko FrameworkN1=CCSC12CCOC3OC4CC5CCC6C7CCC(C8=CCOC8)C7CCC6C5CC4OC32

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Asclepias  Asclepias curassavica Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Gomphocarpus  Gomphocarpus fruticosus 
Ref:

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsAndrostane steroids

Molecular Properties

Total atom number82
Heavy atom number41
Bond count48
Number of carbons31
Minimal number of rings8
Maximal number of rings20

Molecular Descriptors

NP-likeness score 1.16
Alogp2.96
Alogp28.76
Apol 92.3145
Bpol 58.0015
EccentricConnectivityIndexDescriptor 1213
FmfDescriptor 0.8293
Fsp3 0.8387
FragmentComplexityDescriptor 6281.1
PetitjeanNumber 0.4706
LipinskiRuleOf5Failures 1
WienerPathNumber5172
Xlogp 2.084
ZagrebIndex 256
TopoPSA 149.18