CID 158487466

C103H113B2F3N4NaO22S — CID 158487466

IUPAC—
SMILESCC(C)(O)C(C)(C)O.CCO.CCOC(=O)CCc1cc(OC)ccc1-c1ccc(-c2cccnc2)c(C=O)c1.CCOC(=O)CCc1cc(OC)ccc1-c1ccc(-c2cccnc2)c(CO)c1.COc1ccc(-c2ccc(-c3cccnc3)c(CO)c2)c(CCC(=O)O)c1.O=Cc1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1cccnc1.[B].[B]c1ccc(OC)cc1CCC(=O)OCC.[H-].[Na+]
InChIInChI=1S/C24H25NO4.C24H23NO4.C22H21NO4.C13H8F3NO4S.C12H15BO3.C6H14O2.C2H6O.B.Na.H/c2*1-3-29-24(27)11-7-18-14-21(28-2)8-10-22(18)17-6-9-23(20(13-17)16-26)19-5-4-12-25-15-19;1-27-19-6-8-20(16(12-19)5-9-22(25)26)15-4-7-21(18(11-15)14-24)17-3-2-10-23-13-17;14-13(15,16)22(19,20)21-11-3-4-12(10(6-11)8-18)9-2-1-5-17-7-9;1-3-16-12(14)7-4-9-8-10(15-2)5-6-11(9)13;1-5(2,7)6(3,4)8;1-2-3;;;/h4-6,8-10,12-15,26H,3,7,11,16H2,1-2H3;4-6,8-10,12-16H,3,7,11H2,1-2H3;2-4,6-8,10-13,24H,5,9,14H2,1H3,(H,25,26);1-8H;5-6,8H,3-4,7H2,1-2H3;7-8H,1-4H3;3H,2H2,1H3;;;/q;;;;;;;;+1;-1
InChIKeyIVFRSBGJAAMSCW-UHFFFAOYSA-N
MW1892.72 g/mol
LogP14.11
Rot. Bonds33

About CID 158487466

CID 158487466 (PubChem CID 158487466) has the molecular formula C103H113B2F3N4NaO22S and a molecular weight of 1892.72 g/mol.

Molecular Properties

Compound NameCID 158487466
PubChem CID158487466
Molecular FormulaC103H113B2F3N4NaO22S
Molecular Weight1892.72 g/mol
Exact Mass1891.76
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.CCO.CCOC(=O)CCc1cc(OC)ccc1-c1ccc(-c2cccnc2)c(C=O)c1.CCOC(=O)CCc1cc(OC)ccc1-c1ccc(-c2cccnc2)c(CO)c1.COc1ccc(-c2ccc(-c3cccnc3)c(CO)c2)c(CCC(=O)O)c1.O=Cc1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1cccnc1.[B].[B]c1ccc(OC)cc1CCC(=O)OCC.[H-].[Na+]
InChIInChI=1S/C24H25NO4.C24H23NO4.C22H21NO4.C13H8F3NO4S.C12H15BO3.C6H14O2.C2H6O.B.Na.H/c2*1-3-29-24(27)11-7-18-14-21(28-2)8-10-22(18)17-6-9-23(20(13-17)16-26)19-5-4-12-25-15-19;1-27-19-6-8-20(16(12-19)5-9-22(25)26)15-4-7-21(18(11-15)14-24)17-3-2-10-23-13-17;14-13(15,16)22(19,20)21-11-3-4-12(10(6-11)8-18)9-2-1-5-17-7-9;1-3-16-12(14)7-4-9-8-10(15-2)5-6-11(9)13;1-5(2,7)6(3,4)8;1-2-3;;;/h4-6,8-10,12-15,26H,3,7,11,16H2,1-2H3;4-6,8-10,12-16H,3,7,11H2,1-2H3;2-4,6-8,10-13,24H,5,9,14H2,1H3,(H,25,26);1-8H;5-6,8H,3-4,7H2,1-2H3;7-8H,1-4H3;3H,2H2,1H3;;;/q;;;;;;;;+1;-1
InChIKeyIVFRSBGJAAMSCW-UHFFFAOYSA-N
XLogP14.11
TPSA383.34 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds33
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001892.72
LogP ≤ 514.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158487466?
The IUPAC name of CID 158487466 (CID 158487466) is not available.
What is the SMILES notation for CID 158487466?
The canonical SMILES for CID 158487466 is CC(C)(O)C(C)(C)O.CCO.CCOC(=O)CCc1cc(OC)ccc1-c1ccc(-c2cccnc2)c(C=O)c1.CCOC(=O)CCc1cc(OC)ccc1-c1ccc(-c2cccnc2)c(CO)c1.COc1ccc(-c2ccc(-c3cccnc3)c(CO)c2)c(CCC(=O)O)c1.O=Cc1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1cccnc1.[B].[B]c1ccc(OC)cc1CCC(=O)OCC.[H-].[Na+].
What is the InChIKey of CID 158487466?
The InChIKey is IVFRSBGJAAMSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4.C24H23NO4.C22H21NO4.C13H8F3NO4S.C12H15BO3.C6H14O2.C2H6O.B.Na.H/c2*1-3-29-24(27)11-7-18-14-21(28-2)8-10-22(18)17-6-9-23(20(13-17)16-26)19-5-4-12-25-15-19;1-27-19-6-8-20(16(12-19)5-9-22(25)26)15-4-7-21(18(11-15)14-24)17-3-2-10-23-13-17;14-13(15,16)22(19,20)21-11-3-4-12(10(6-11)8-18)9-2-1-5-17-7-9;1-3-16-12(14)7-4-9-8-10(15-2)5-6-11(9)13;1-5(2,7)6(3,4)8;1-2-3;;;/h4-6,8-10,12-15,26H,3,7,11,16H2,1-2H3;4-6,8-10,12-16H,3,7,11H2,1-2H3;2-4,6-8,10-13,24H,5,9,14H2,1H3,(H,25,26);1-8H;5-6,8H,3-4,7H2,1-2H3;7-8H,1-4H3;3H,2H2,1H3;;;/q;;;;;;;;+1;-1.
What are the key properties of CID 158487466?
CID 158487466 has a molecular weight of 1892.72 g/mol, XLogP of 14.11, 33 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158487466 is sourced from PubChem (CID 158487466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).