|
rdf:type |
|
|
chemicalCompound:synonym |
|
|
chemicalCompound:standardIn... |
InChI=1S/C42H68O12/c1-9-29-21-33-13-17-35(51-33)25(5)39(43)47-24(4)20-32-12-16-38(50-32)28(8)42(46)54-30(10-2)22-34-14-18-36(52-34)26(6)40(44)48-23(3)19-31-11-15-37(49-31)27(7)41(45)53-29/h23-38H,9-22H2,1-8H3
|
|
chemicalCompound:standardIn... |
ZBDGIMZKOJALMU-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CCC1CC2CCC(O2)C(C)C(=O)OC(C)CC3CCC(O3)C(C)C(=O)OC(CC)CC4CCC(O4)C(C)C(=O)OC(C)CC5CCC(O5)C(C)C(=O)O1
|
|
chemicalCompound:molecularF... |
C42H68O12
|
|
chemicalCompound:moleculeId |
587958
|
|
chemicalCompound:mwFreebase |
764.982
|
|
chemicalCompound:alogp |
6.028
|
|
chemicalCompound:hba |
12
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
142.12
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
3
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
4.475
|
|
chemicalCompound:acdLogD |
4.475
|
|
chemicalCompound:fullMwt |
764.982
|
|
chemicalCompound:chemblId |
CHEMBL602989
|
|
chemicalCompound:maxPhase |
0
|
|
chemicalCompound:therapeuti... |
0
|
|
chemicalCompound:dosedIngre... |
No
|
|
chemicalCompound:structureT... |
|
|
chemicalCompound:chebi |
|
|
chemicalCompound:moleculeTy... |
|
|
chemicalCompound:oral |
No
|
|
chemicalCompound:parenteral |
No
|
|
chemicalCompound:topical |
No
|
|
chemicalCompound:blackBoxWa... |
No
|
|
chemicalCompound:naturalPro... |
No
|
|
chemicalCompound:proDrug |
No
|
|
chemicalCompound:activity |
|
