CID 157273780

C132H163B2BrLiN11NaO23 — CID 157273780

IUPAC—
SMILESC.C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3cccc(C)c3)ccn12)N1CCOCC1.CC(=O)O.CCOC(=O)c1cc2c(-c3cccc(C)c3)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2c(Br)ccn2c(C(C)=O)c1C.COc1cccc(B(O)O)c1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cccc(-c2ccn3c(C(C)N4CCOCC4)c(C)c(C(=O)O)cc23)c1.Cc1cccc(-c2ccn3c(C(C)N4CCOCC4)c(C)c(C(=O)OC(C)C)cc23)c1.[B].[H-].[Li+].[Na+].[OH-]
InChIInChI=1S/C26H32N2O3.C26H30N2O3.C23H26N2O3.C21H21NO3.C14H14BrNO3.C8H12N2O.C7H9BO3.C4H9NO.C2H4O2.CH4.B.Li.Na.H2O.H/c2*1-17(2)31-26(29)23-16-24-22(21-8-6-7-18(3)15-21)9-10-28(24)25(19(23)4)20(5)27-11-13-30-14-12-27;1-15-5-4-6-18(13-15)19-7-8-25-21(19)14-20(23(26)27)16(2)22(25)17(3)24-9-11-28-12-10-24;1-5-25-21(24)18-12-19-17(16-8-6-7-13(2)11-16)9-10-22(19)20(14(18)3)15(4)23;1-4-19-14(18)10-7-12-11(15)5-6-16(12)13(8(10)2)9(3)17;1-5-3-6(2)10-8(11)7(5)4-9;1-11-7-4-2-3-6(5-7)8(9)10;1-3-6-4-2-5-1;1-2(3)4;;;;;;/h6-10,15-17,20H,11-14H2,1-5H3;6-10,15-17H,5,11-14H2,1-4H3;4-8,13-14,17H,9-12H2,1-3H3,(H,26,27);6-12H,5H2,1-4H3;5-7H,4H2,1-3H3;3H,4,9H2,1-2H3,(H,10,11);2-5,9-10H,1H3;5H,1-4H2;1H3,(H,3,4);1H4;;;;1H2;/q;;;;;;;;;;;2*+1;;-1/p-1
InChIKeyITWVWICAWDAPGZ-UHFFFAOYSA-M
MW2403.27 g/mol
LogP16.30
Rot. Bonds24

About CID 157273780

CID 157273780 (PubChem CID 157273780) has the molecular formula C132H163B2BrLiN11NaO23 and a molecular weight of 2403.27 g/mol.

Molecular Properties

Compound NameCID 157273780
PubChem CID157273780
Molecular FormulaC132H163B2BrLiN11NaO23
Molecular Weight2403.27 g/mol
Exact Mass2401.14
IUPAC Name—
SMILESC.C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3cccc(C)c3)ccn12)N1CCOCC1.CC(=O)O.CCOC(=O)c1cc2c(-c3cccc(C)c3)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2c(Br)ccn2c(C(C)=O)c1C.COc1cccc(B(O)O)c1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cccc(-c2ccn3c(C(C)N4CCOCC4)c(C)c(C(=O)O)cc23)c1.Cc1cccc(-c2ccn3c(C(C)N4CCOCC4)c(C)c(C(=O)OC(C)C)cc23)c1.[B].[H-].[Li+].[Na+].[OH-]
InChIInChI=1S/C26H32N2O3.C26H30N2O3.C23H26N2O3.C21H21NO3.C14H14BrNO3.C8H12N2O.C7H9BO3.C4H9NO.C2H4O2.CH4.B.Li.Na.H2O.H/c2*1-17(2)31-26(29)23-16-24-22(21-8-6-7-18(3)15-21)9-10-28(24)25(19(23)4)20(5)27-11-13-30-14-12-27;1-15-5-4-6-18(13-15)19-7-8-25-21(19)14-20(23(26)27)16(2)22(25)17(3)24-9-11-28-12-10-24;1-5-25-21(24)18-12-19-17(16-8-6-7-13(2)11-16)9-10-22(19)20(14(18)3)15(4)23;1-4-19-14(18)10-7-12-11(15)5-6-16(12)13(8(10)2)9(3)17;1-5-3-6(2)10-8(11)7(5)4-9;1-11-7-4-2-3-6(5-7)8(9)10;1-3-6-4-2-5-1;1-2(3)4;;;;;;/h6-10,15-17,20H,11-14H2,1-5H3;6-10,15-17H,5,11-14H2,1-4H3;4-8,13-14,17H,9-12H2,1-3H3,(H,26,27);6-12H,5H2,1-4H3;5-7H,4H2,1-3H3;3H,4,9H2,1-2H3,(H,10,11);2-5,9-10H,1H3;5H,1-4H2;1H3,(H,3,4);1H4;;;;1H2;/q;;;;;;;;;;;2*+1;;-1/p-1
InChIKeyITWVWICAWDAPGZ-UHFFFAOYSA-M
XLogP16.30
TPSA433.23 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds24
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002403.27
LogP ≤ 516.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157273780?
The IUPAC name of CID 157273780 (CID 157273780) is not available.
What is the SMILES notation for CID 157273780?
The canonical SMILES for CID 157273780 is C.C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3cccc(C)c3)ccn12)N1CCOCC1.CC(=O)O.CCOC(=O)c1cc2c(-c3cccc(C)c3)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2c(Br)ccn2c(C(C)=O)c1C.COc1cccc(B(O)O)c1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cccc(-c2ccn3c(C(C)N4CCOCC4)c(C)c(C(=O)O)cc23)c1.Cc1cccc(-c2ccn3c(C(C)N4CCOCC4)c(C)c(C(=O)OC(C)C)cc23)c1.[B].[H-].[Li+].[Na+].[OH-].
What is the InChIKey of CID 157273780?
The InChIKey is ITWVWICAWDAPGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H32N2O3.C26H30N2O3.C23H26N2O3.C21H21NO3.C14H14BrNO3.C8H12N2O.C7H9BO3.C4H9NO.C2H4O2.CH4.B.Li.Na.H2O.H/c2*1-17(2)31-26(29)23-16-24-22(21-8-6-7-18(3)15-21)9-10-28(24)25(19(23)4)20(5)27-11-13-30-14-12-27;1-15-5-4-6-18(13-15)19-7-8-25-21(19)14-20(23(26)27)16(2)22(25)17(3)24-9-11-28-12-10-24;1-5-25-21(24)18-12-19-17(16-8-6-7-13(2)11-16)9-10-22(19)20(14(18)3)15(4)23;1-4-19-14(18)10-7-12-11(15)5-6-16(12)13(8(10)2)9(3)17;1-5-3-6(2)10-8(11)7(5)4-9;1-11-7-4-2-3-6(5-7)8(9)10;1-3-6-4-2-5-1;1-2(3)4;;;;;;/h6-10,15-17,20H,11-14H2,1-5H3;6-10,15-17H,5,11-14H2,1-4H3;4-8,13-14,17H,9-12H2,1-3H3,(H,26,27);6-12H,5H2,1-4H3;5-7H,4H2,1-3H3;3H,4,9H2,1-2H3,(H,10,11);2-5,9-10H,1H3;5H,1-4H2;1H3,(H,3,4);1H4;;;;1H2;/q;;;;;;;;;;;2*+1;;-1/p-1.
What are the key properties of CID 157273780?
CID 157273780 has a molecular weight of 2403.27 g/mol, XLogP of 16.30, 24 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157273780 is sourced from PubChem (CID 157273780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).