CID 157213973

C105H120BCl2I4N17NaO26 — CID 157213973

IUPAC—
SMILESC1CCOC1.CC(C)(C)OC(=O)N1CCC(C=O)CC1.Clc1ncnc2[nH]cc(I)c12.N.Nc1ncnc2c1c(I)cn2C(CO)CO.Nc1ncnc2c1c(I)cn2C1COC(C2CCNCC2)OC1.O.O=C(CO)CO.O=C(COC(=O)c1ccccc1)COC(=O)c1ccccc1.O=C(OCC(COC(=O)c1ccccc1)n1cc(I)c2c(Cl)ncnc21)c1ccccc1.O=C(OCC(O)COC(=O)c1ccccc1)c1ccccc1.[B].[H-].[Na+]
InChIInChI=1S/C23H17ClIN3O4.C17H16O5.C17H14O5.C15H20IN5O2.C11H19NO3.C9H11IN4O2.C6H3ClIN3.C4H8O.C3H6O3.B.H3N.Na.H2O.H/c24-20-19-18(25)11-28(21(19)27-14-26-20)17(12-31-22(29)15-7-3-1-4-8-15)13-32-23(30)16-9-5-2-6-10-16;2*18-15(11-21-16(19)13-7-3-1-4-8-13)12-22-17(20)14-9-5-2-6-10-14;16-11-5-21(14-12(11)13(17)19-8-20-14)10-6-22-15(23-7-10)9-1-3-18-4-2-9;1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12;10-6-1-14(5(2-15)3-16)9-7(6)8(11)12-4-13-9;7-5-4-3(8)1-9-6(4)11-2-10-5;1-2-4-5-3-1;4-1-3(6)2-5;;;;;/h1-11,14,17H,12-13H2;1-10,15,18H,11-12H2;1-10H,11-12H2;5,8-10,15,18H,1-4,6-7H2,(H2,17,19,20);8-9H,4-7H2,1-3H3;1,4-5,15-16H,2-3H2,(H2,11,12,13);1-2H,(H,9,10,11);1-4H2;4-5H,1-2H2;;1H3;;1H2;/q;;;;;;;;;;;+1;;-1
InChIKeyQCHSHPVIXBNXKT-UHFFFAOYSA-N
MW2648.53 g/mol
LogP10.41
Rot. Bonds27

About CID 157213973

CID 157213973 (PubChem CID 157213973) has the molecular formula C105H120BCl2I4N17NaO26 and a molecular weight of 2648.53 g/mol.

Molecular Properties

Compound NameCID 157213973
PubChem CID157213973
Molecular FormulaC105H120BCl2I4N17NaO26
Molecular Weight2648.53 g/mol
Exact Mass2646.41
IUPAC Name—
SMILESC1CCOC1.CC(C)(C)OC(=O)N1CCC(C=O)CC1.Clc1ncnc2[nH]cc(I)c12.N.Nc1ncnc2c1c(I)cn2C(CO)CO.Nc1ncnc2c1c(I)cn2C1COC(C2CCNCC2)OC1.O.O=C(CO)CO.O=C(COC(=O)c1ccccc1)COC(=O)c1ccccc1.O=C(OCC(COC(=O)c1ccccc1)n1cc(I)c2c(Cl)ncnc21)c1ccccc1.O=C(OCC(O)COC(=O)c1ccccc1)c1ccccc1.[B].[H-].[Na+]
InChIInChI=1S/C23H17ClIN3O4.C17H16O5.C17H14O5.C15H20IN5O2.C11H19NO3.C9H11IN4O2.C6H3ClIN3.C4H8O.C3H6O3.B.H3N.Na.H2O.H/c24-20-19-18(25)11-28(21(19)27-14-26-20)17(12-31-22(29)15-7-3-1-4-8-15)13-32-23(30)16-9-5-2-6-10-16;2*18-15(11-21-16(19)13-7-3-1-4-8-13)12-22-17(20)14-9-5-2-6-10-14;16-11-5-21(14-12(11)13(17)19-8-20-14)10-6-22-15(23-7-10)9-1-3-18-4-2-9;1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12;10-6-1-14(5(2-15)3-16)9-7(6)8(11)12-4-13-9;7-5-4-3(8)1-9-6(4)11-2-10-5;1-2-4-5-3-1;4-1-3(6)2-5;;;;;/h1-11,14,17H,12-13H2;1-10,15,18H,11-12H2;1-10H,11-12H2;5,8-10,15,18H,1-4,6-7H2,(H2,17,19,20);8-9H,4-7H2,1-3H3;1,4-5,15-16H,2-3H2,(H2,11,12,13);1-2H,(H,9,10,11);1-4H2;4-5H,1-2H2;;1H3;;1H2;/q;;;;;;;;;;;+1;;-1
InChIKeyQCHSHPVIXBNXKT-UHFFFAOYSA-N
XLogP10.41
TPSA631.66 Ų
H-Bond Donors10
H-Bond Acceptors40
Rotatable Bonds27
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002648.53
LogP ≤ 510.41
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1040

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': 'iodine', 'substructure': 'N/A'}

Analyze CID 157213973 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 157213973?
The IUPAC name of CID 157213973 (CID 157213973) is not available.
What is the SMILES notation for CID 157213973?
The canonical SMILES for CID 157213973 is C1CCOC1.CC(C)(C)OC(=O)N1CCC(C=O)CC1.Clc1ncnc2[nH]cc(I)c12.N.Nc1ncnc2c1c(I)cn2C(CO)CO.Nc1ncnc2c1c(I)cn2C1COC(C2CCNCC2)OC1.O.O=C(CO)CO.O=C(COC(=O)c1ccccc1)COC(=O)c1ccccc1.O=C(OCC(COC(=O)c1ccccc1)n1cc(I)c2c(Cl)ncnc21)c1ccccc1.O=C(OCC(O)COC(=O)c1ccccc1)c1ccccc1.[B].[H-].[Na+].
What is the InChIKey of CID 157213973?
The InChIKey is QCHSHPVIXBNXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClIN3O4.C17H16O5.C17H14O5.C15H20IN5O2.C11H19NO3.C9H11IN4O2.C6H3ClIN3.C4H8O.C3H6O3.B.H3N.Na.H2O.H/c24-20-19-18(25)11-28(21(19)27-14-26-20)17(12-31-22(29)15-7-3-1-4-8-15)13-32-23(30)16-9-5-2-6-10-16;2*18-15(11-21-16(19)13-7-3-1-4-8-13)12-22-17(20)14-9-5-2-6-10-14;16-11-5-21(14-12(11)13(17)19-8-20-14)10-6-22-15(23-7-10)9-1-3-18-4-2-9;1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12;10-6-1-14(5(2-15)3-16)9-7(6)8(11)12-4-13-9;7-5-4-3(8)1-9-6(4)11-2-10-5;1-2-4-5-3-1;4-1-3(6)2-5;;;;;/h1-11,14,17H,12-13H2;1-10,15,18H,11-12H2;1-10H,11-12H2;5,8-10,15,18H,1-4,6-7H2,(H2,17,19,20);8-9H,4-7H2,1-3H3;1,4-5,15-16H,2-3H2,(H2,11,12,13);1-2H,(H,9,10,11);1-4H2;4-5H,1-2H2;;1H3;;1H2;/q;;;;;;;;;;;+1;;-1.
What are the key properties of CID 157213973?
CID 157213973 has a molecular weight of 2648.53 g/mol, XLogP of 10.41, 27 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157213973 is sourced from PubChem (CID 157213973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).