CID 157092238

C132H159B2BrClN16Na2O29 — CID 157092238

IUPAC—
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2cc(C(=O)O)cn3ccnc23)c1.CC(C)(C)OC(=O)NCc1cccc(-c2cc(CO)cn3ccnc23)c1.CC(C)(C)OC(=O)NCc1cccc(B(O)O)c1.CC(C)COC(=O)Cl.CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2nccn2c1.CN1CCOCC1.COC(=O)c1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2nccn2c1.COC(=O)c1cc(Br)c2nccn2c1.[B].[H-].[Na+].[Na+].[OH-]
InChIInChI=1S/C30H33N3O5.C21H23N3O4.C20H21N3O4.C20H23N3O3.C12H18BNO4.C10H12O3.C9H7BrN2O2.C5H9ClO2.C5H11NO.B.2Na.H2O.H/c1-5-36-27(34)17-24-10-6-7-12-26(24)37-20-22-16-25(28-31-13-14-33(28)19-22)23-11-8-9-21(15-23)18-32-29(35)38-30(2,3)4;1-21(2,3)28-20(26)23-12-14-6-5-7-15(10-14)17-11-16(19(25)27-4)13-24-9-8-22-18(17)24;1-20(2,3)27-19(26)22-11-13-5-4-6-14(9-13)16-10-15(18(24)25)12-23-8-7-21-17(16)23;1-20(2,3)26-19(25)22-11-14-5-4-6-16(9-14)17-10-15(13-24)12-23-8-7-21-18(17)23;1-12(2,3)18-11(15)14-8-9-5-4-6-10(7-9)13(16)17;1-2-13-10(12)7-8-5-3-4-6-9(8)11;1-14-9(13)6-4-7(10)8-11-2-3-12(8)5-6;1-4(2)3-8-5(6)7;1-6-2-4-7-5-3-6;;;;;/h6-16,19H,5,17-18,20H2,1-4H3,(H,32,35);5-11,13H,12H2,1-4H3,(H,23,26);4-10,12H,11H2,1-3H3,(H,22,26)(H,24,25);4-10,12,24H,11,13H2,1-3H3,(H,22,25);4-7,16-17H,8H2,1-3H3,(H,14,15);3-6,11H,2,7H2,1H3;2-5H,1H3;4H,3H2,1-2H3;2-5H2,1H3;;;;1H2;/q;;;;;;;;;;2*+1;;-1/p-1
InChIKeyWPFQYHOSYMWGOL-UHFFFAOYSA-M
MW2616.77 g/mol
LogP16.07
Rot. Bonds30

About CID 157092238

CID 157092238 (PubChem CID 157092238) has the molecular formula C132H159B2BrClN16Na2O29 and a molecular weight of 2616.77 g/mol.

Molecular Properties

Compound NameCID 157092238
PubChem CID157092238
Molecular FormulaC132H159B2BrClN16Na2O29
Molecular Weight2616.77 g/mol
Exact Mass2614.03
IUPAC Name—
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2cc(C(=O)O)cn3ccnc23)c1.CC(C)(C)OC(=O)NCc1cccc(-c2cc(CO)cn3ccnc23)c1.CC(C)(C)OC(=O)NCc1cccc(B(O)O)c1.CC(C)COC(=O)Cl.CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2nccn2c1.CN1CCOCC1.COC(=O)c1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2nccn2c1.COC(=O)c1cc(Br)c2nccn2c1.[B].[H-].[Na+].[Na+].[OH-]
InChIInChI=1S/C30H33N3O5.C21H23N3O4.C20H21N3O4.C20H23N3O3.C12H18BNO4.C10H12O3.C9H7BrN2O2.C5H9ClO2.C5H11NO.B.2Na.H2O.H/c1-5-36-27(34)17-24-10-6-7-12-26(24)37-20-22-16-25(28-31-13-14-33(28)19-22)23-11-8-9-21(15-23)18-32-29(35)38-30(2,3)4;1-21(2,3)28-20(26)23-12-14-6-5-7-15(10-14)17-11-16(19(25)27-4)13-24-9-8-22-18(17)24;1-20(2,3)27-19(26)22-11-13-5-4-6-14(9-13)16-10-15(18(24)25)12-23-8-7-21-17(16)23;1-20(2,3)26-19(25)22-11-14-5-4-6-16(9-14)17-10-15(13-24)12-23-8-7-21-18(17)23;1-12(2,3)18-11(15)14-8-9-5-4-6-10(7-9)13(16)17;1-2-13-10(12)7-8-5-3-4-6-9(8)11;1-14-9(13)6-4-7(10)8-11-2-3-12(8)5-6;1-4(2)3-8-5(6)7;1-6-2-4-7-5-3-6;;;;;/h6-16,19H,5,17-18,20H2,1-4H3,(H,32,35);5-11,13H,12H2,1-4H3,(H,23,26);4-10,12H,11H2,1-3H3,(H,22,26)(H,24,25);4-10,12,24H,11,13H2,1-3H3,(H,22,25);4-7,16-17H,8H2,1-3H3,(H,14,15);3-6,11H,2,7H2,1H3;2-5H,1H3;4H,3H2,1-2H3;2-5H2,1H3;;;;1H2;/q;;;;;;;;;;2*+1;;-1/p-1
InChIKeyWPFQYHOSYMWGOL-UHFFFAOYSA-M
XLogP16.07
TPSA579.57 Ų
H-Bond Donors10
H-Bond Acceptors39
Rotatable Bonds30
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002616.77
LogP ≤ 516.07
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157092238?
The IUPAC name of CID 157092238 (CID 157092238) is not available.
What is the SMILES notation for CID 157092238?
The canonical SMILES for CID 157092238 is CC(C)(C)OC(=O)NCc1cccc(-c2cc(C(=O)O)cn3ccnc23)c1.CC(C)(C)OC(=O)NCc1cccc(-c2cc(CO)cn3ccnc23)c1.CC(C)(C)OC(=O)NCc1cccc(B(O)O)c1.CC(C)COC(=O)Cl.CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2nccn2c1.CN1CCOCC1.COC(=O)c1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2nccn2c1.COC(=O)c1cc(Br)c2nccn2c1.[B].[H-].[Na+].[Na+].[OH-].
What is the InChIKey of CID 157092238?
The InChIKey is WPFQYHOSYMWGOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H33N3O5.C21H23N3O4.C20H21N3O4.C20H23N3O3.C12H18BNO4.C10H12O3.C9H7BrN2O2.C5H9ClO2.C5H11NO.B.2Na.H2O.H/c1-5-36-27(34)17-24-10-6-7-12-26(24)37-20-22-16-25(28-31-13-14-33(28)19-22)23-11-8-9-21(15-23)18-32-29(35)38-30(2,3)4;1-21(2,3)28-20(26)23-12-14-6-5-7-15(10-14)17-11-16(19(25)27-4)13-24-9-8-22-18(17)24;1-20(2,3)27-19(26)22-11-13-5-4-6-14(9-13)16-10-15(18(24)25)12-23-8-7-21-17(16)23;1-20(2,3)26-19(25)22-11-14-5-4-6-16(9-14)17-10-15(13-24)12-23-8-7-21-18(17)23;1-12(2,3)18-11(15)14-8-9-5-4-6-10(7-9)13(16)17;1-2-13-10(12)7-8-5-3-4-6-9(8)11;1-14-9(13)6-4-7(10)8-11-2-3-12(8)5-6;1-4(2)3-8-5(6)7;1-6-2-4-7-5-3-6;;;;;/h6-16,19H,5,17-18,20H2,1-4H3,(H,32,35);5-11,13H,12H2,1-4H3,(H,23,26);4-10,12H,11H2,1-3H3,(H,22,26)(H,24,25);4-10,12,24H,11,13H2,1-3H3,(H,22,25);4-7,16-17H,8H2,1-3H3,(H,14,15);3-6,11H,2,7H2,1H3;2-5H,1H3;4H,3H2,1-2H3;2-5H2,1H3;;;;1H2;/q;;;;;;;;;;2*+1;;-1/p-1.
What are the key properties of CID 157092238?
CID 157092238 has a molecular weight of 2616.77 g/mol, XLogP of 16.07, 30 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157092238 is sourced from PubChem (CID 157092238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).