Q105282087

[object Object]
Name4-[(1s,3r,5s,7r,9s,10s,12r,14s,15r,18r,19r,21r,22s,23r)-9,10,21,22-tetrahydroxy-7,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosan-19-yl]-5h-furan-2-one
WikidataQ105282087
Mol. formulaC28H40O9
CAS registry number-
Mol. weight520.6129

Representations

Temporary LOTUS idLTS0098011
Name4-[(1s,3r,5s,7r,9s,10s,12r,14s,15r,18r,19r,21r,22s,23r)-9,10,21,22-tetrahydroxy-7,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosan-19-yl]-5h-furan-2-one
Canonical SMILESC[C@@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@H]4[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)C[C@@H](O)[C@]54O)C[C@H]3O[C@@H]2O1
2D SMILESCC1CC(O)C2(O)OC3CC4C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CC(O)C54O)CC3OC2O1
IUPAC name4-[(1S,3R,5S,7R,9S,10S,12R,14S,15R,18R,19R,21R,22S,23R)-9,10,21,22-tetrahydroxy-7,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosan-19-yl]-2,5-dihydrofuran-2-one
InChIInChI=1S/C28H40O9/c1-13-7-23(30)28(33)25(35-13)36-20-8-14-3-4-18-16(17(14)10-21(20)37-28)5-6-26(2)19(11-22(29)27(18,26)32)15-9-24(31)34-12-15/h9,13-14,16-23,25,29-30,32-33H,3-8,10-12H2,1-2H3/t13-,14+,16-,17+,18-,19-,20-,21-,22-,23+,25+,26-,27-,28+/m1/s1
InChIKeyUZBSAMCTBHDKIR-APDWOXEYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=C(C1)C2CCC3C2CCC4C3CCC5CC6OC7OCCCC7OC6CC54

Organism taxonomy


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

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsAndrostane steroids

Molecular Properties

Total atom number77
Heavy atom number37
Bond count43
Number of carbons28
Minimal number of rings7
Maximal number of rings19

Molecular Descriptors

NP-likeness score 1.18
Alogp1.33
Alogp21.77
Apol 83.1697
Bpol 52.3503
EccentricConnectivityIndexDescriptor 1073
FmfDescriptor 0.8108
Fsp3 0.8929
FragmentComplexityDescriptor 5557.09
PetitjeanNumber 0.4706
LipinskiRuleOf5Failures 1
WienerPathNumber4060
Xlogp 1.873
ZagrebIndex 228
TopoPSA 134.91