CID 157343659

C131H195BClN19NaO31 — CID 157343659

IUPAC—
SMILESCC(=O)OOC(C)=O.CC(C)=O.CC1(C)OC[C@H]([C@@H](CO)CNC(=O)OCc2ccccc2)O1.CC1(C)OC[C@H]([C@@H](CO)CNCc2ccccc2)O1.CC[C@@H](CN)[C@H]1COC(C)(C)O1.CC[C@@H](CNCc1c[nH]c2c(=O)[nH]cnc12)[C@H](O)CO.CC[C@@H](CNCc1c[nH]c2c(=O)[nH]cnc12)[C@H]1COC(C)(C)O1.CC[C@@H](CNCc1cn(COCc2ccccc2)c2c(C)ncnc12)[C@H]1COC(C)(C)O1.COc1cn(COCc2ccccc2)c2c(C)ncnc12.Cl.OC[C@@H](CNCc1ccccc1)[C@H](O)CO.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C25H34N4O3.C16H24N4O3.C16H17N3O2.C16H23NO5.C15H23NO3.C13H20N4O3.C12H19NO3.C9H19NO2.C4H6O4.C3H6O.C2H3BO2.ClH.Na/c1-5-20(22-15-31-25(3,4)32-22)11-26-12-21-13-29(24-18(2)27-16-28-23(21)24)17-30-14-19-9-7-6-8-10-19;1-4-10(12-8-22-16(2,3)23-12)5-17-6-11-7-18-14-13(11)19-9-20-15(14)21;1-12-16-15(18-10-17-12)14(20-2)8-19(16)11-21-9-13-6-4-3-5-7-13;1-16(2)21-11-14(22-16)13(9-18)8-17-15(19)20-10-12-6-4-3-5-7-12;1-15(2)18-11-14(19-15)13(10-17)9-16-8-12-6-4-3-5-7-12;1-2-8(10(19)6-18)3-14-4-9-5-15-12-11(9)16-7-17-13(12)20;14-8-11(12(16)9-15)7-13-6-10-4-2-1-3-5-10;1-4-7(5-10)8-6-11-9(2,3)12-8;1-3(5)7-8-4(2)6;1-3(2)4;1-2(4)5-3;;/h6-10,13,16,20,22,26H,5,11-12,14-15,17H2,1-4H3;7,9-10,12,17-18H,4-6,8H2,1-3H3,(H,19,20,21);3-8,10H,9,11H2,1-2H3;3-7,13-14,18H,8-11H2,1-2H3,(H,17,19);3-7,13-14,16-17H,8-11H2,1-2H3;5,7-8,10,14-15,18-19H,2-4,6H2,1H3,(H,16,17,20);1-5,11-16H,6-9H2;7-8H,4-6,10H2,1-3H3;1-2H3;1-2H3;1H3;1H;/q;;;;;;;;;;-1;;+1/t20-,22+;10-,12+;;2*13-,14-;8-,10+;11-,12-;7-,8+;;;;;/m00.11010...../s1
InChIKeyNTQVMRCSXCCEJT-QNGNEYFHSA-N
MW2601.36 g/mol
LogP10.09
Rot. Bonds50

About CID 157343659

CID 157343659 (PubChem CID 157343659) has the molecular formula C131H195BClN19NaO31 and a molecular weight of 2601.36 g/mol.

Molecular Properties

Compound NameCID 157343659
PubChem CID157343659
Molecular FormulaC131H195BClN19NaO31
Molecular Weight2601.36 g/mol
Exact Mass2599.39
IUPAC Name—
SMILESCC(=O)OOC(C)=O.CC(C)=O.CC1(C)OC[C@H]([C@@H](CO)CNC(=O)OCc2ccccc2)O1.CC1(C)OC[C@H]([C@@H](CO)CNCc2ccccc2)O1.CC[C@@H](CN)[C@H]1COC(C)(C)O1.CC[C@@H](CNCc1c[nH]c2c(=O)[nH]cnc12)[C@H](O)CO.CC[C@@H](CNCc1c[nH]c2c(=O)[nH]cnc12)[C@H]1COC(C)(C)O1.CC[C@@H](CNCc1cn(COCc2ccccc2)c2c(C)ncnc12)[C@H]1COC(C)(C)O1.COc1cn(COCc2ccccc2)c2c(C)ncnc12.Cl.OC[C@@H](CNCc1ccccc1)[C@H](O)CO.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C25H34N4O3.C16H24N4O3.C16H17N3O2.C16H23NO5.C15H23NO3.C13H20N4O3.C12H19NO3.C9H19NO2.C4H6O4.C3H6O.C2H3BO2.ClH.Na/c1-5-20(22-15-31-25(3,4)32-22)11-26-12-21-13-29(24-18(2)27-16-28-23(21)24)17-30-14-19-9-7-6-8-10-19;1-4-10(12-8-22-16(2,3)23-12)5-17-6-11-7-18-14-13(11)19-9-20-15(14)21;1-12-16-15(18-10-17-12)14(20-2)8-19(16)11-21-9-13-6-4-3-5-7-13;1-16(2)21-11-14(22-16)13(9-18)8-17-15(19)20-10-12-6-4-3-5-7-12;1-15(2)18-11-14(19-15)13(10-17)9-16-8-12-6-4-3-5-7-12;1-2-8(10(19)6-18)3-14-4-9-5-15-12-11(9)16-7-17-13(12)20;14-8-11(12(16)9-15)7-13-6-10-4-2-1-3-5-10;1-4-7(5-10)8-6-11-9(2,3)12-8;1-3(5)7-8-4(2)6;1-3(2)4;1-2(4)5-3;;/h6-10,13,16,20,22,26H,5,11-12,14-15,17H2,1-4H3;7,9-10,12,17-18H,4-6,8H2,1-3H3,(H,19,20,21);3-8,10H,9,11H2,1-2H3;3-7,13-14,18H,8-11H2,1-2H3,(H,17,19);3-7,13-14,16-17H,8-11H2,1-2H3;5,7-8,10,14-15,18-19H,2-4,6H2,1H3,(H,16,17,20);1-5,11-16H,6-9H2;7-8H,4-6,10H2,1-3H3;1-2H3;1-2H3;1H3;1H;/q;;;;;;;;;;-1;;+1/t20-,22+;10-,12+;;2*13-,14-;8-,10+;11-,12-;7-,8+;;;;;/m00.11010...../s1
InChIKeyNTQVMRCSXCCEJT-QNGNEYFHSA-N
XLogP10.09
TPSA666.57 Ų
H-Bond Donors18
H-Bond Acceptors45
Rotatable Bonds50
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002601.36
LogP ≤ 510.09
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157343659?
The IUPAC name of CID 157343659 (CID 157343659) is not available.
What is the SMILES notation for CID 157343659?
The canonical SMILES for CID 157343659 is CC(=O)OOC(C)=O.CC(C)=O.CC1(C)OC[C@H]([C@@H](CO)CNC(=O)OCc2ccccc2)O1.CC1(C)OC[C@H]([C@@H](CO)CNCc2ccccc2)O1.CC[C@@H](CN)[C@H]1COC(C)(C)O1.CC[C@@H](CNCc1c[nH]c2c(=O)[nH]cnc12)[C@H](O)CO.CC[C@@H](CNCc1c[nH]c2c(=O)[nH]cnc12)[C@H]1COC(C)(C)O1.CC[C@@H](CNCc1cn(COCc2ccccc2)c2c(C)ncnc12)[C@H]1COC(C)(C)O1.COc1cn(COCc2ccccc2)c2c(C)ncnc12.Cl.OC[C@@H](CNCc1ccccc1)[C@H](O)CO.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 157343659?
The InChIKey is NTQVMRCSXCCEJT-QNGNEYFHSA-N. The full InChI is InChI=1S/C25H34N4O3.C16H24N4O3.C16H17N3O2.C16H23NO5.C15H23NO3.C13H20N4O3.C12H19NO3.C9H19NO2.C4H6O4.C3H6O.C2H3BO2.ClH.Na/c1-5-20(22-15-31-25(3,4)32-22)11-26-12-21-13-29(24-18(2)27-16-28-23(21)24)17-30-14-19-9-7-6-8-10-19;1-4-10(12-8-22-16(2,3)23-12)5-17-6-11-7-18-14-13(11)19-9-20-15(14)21;1-12-16-15(18-10-17-12)14(20-2)8-19(16)11-21-9-13-6-4-3-5-7-13;1-16(2)21-11-14(22-16)13(9-18)8-17-15(19)20-10-12-6-4-3-5-7-12;1-15(2)18-11-14(19-15)13(10-17)9-16-8-12-6-4-3-5-7-12;1-2-8(10(19)6-18)3-14-4-9-5-15-12-11(9)16-7-17-13(12)20;14-8-11(12(16)9-15)7-13-6-10-4-2-1-3-5-10;1-4-7(5-10)8-6-11-9(2,3)12-8;1-3(5)7-8-4(2)6;1-3(2)4;1-2(4)5-3;;/h6-10,13,16,20,22,26H,5,11-12,14-15,17H2,1-4H3;7,9-10,12,17-18H,4-6,8H2,1-3H3,(H,19,20,21);3-8,10H,9,11H2,1-2H3;3-7,13-14,18H,8-11H2,1-2H3,(H,17,19);3-7,13-14,16-17H,8-11H2,1-2H3;5,7-8,10,14-15,18-19H,2-4,6H2,1H3,(H,16,17,20);1-5,11-16H,6-9H2;7-8H,4-6,10H2,1-3H3;1-2H3;1-2H3;1H3;1H;/q;;;;;;;;;;-1;;+1/t20-,22+;10-,12+;;2*13-,14-;8-,10+;11-,12-;7-,8+;;;;;/m00.11010...../s1.
What are the key properties of CID 157343659?
CID 157343659 has a molecular weight of 2601.36 g/mol, XLogP of 10.09, 50 rotatable bonds, 18 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157343659 is sourced from PubChem (CID 157343659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).