CID 158969927

C102H122B2Br2KN14O18S — CID 158969927

IUPAC—
SMILESC1CCOC1.CC(C)(C)O.CCOC(=O)C(=O)CBr.CCOC(=O)c1cn2c(C)cccc2n1.CCOC(=O)c1nc2cccc(C)n2c1-c1cccc(C)c1.CCOC(=O)c1nc2cccc(C)n2c1Br.Cc1cccc(-c2c(C(=O)O)nc3cccc(C)n23)c1.Cc1cccc(-c2c(NC(=O)OC(C)(C)C)nc3cccc(C)n23)c1.Cc1cccc(B(O)O)c1.Cc1cccc(N)n1.[B]=NS.[K+].[OH-]
InChIInChI=1S/C20H23N3O2.C18H18N2O2.C16H14N2O2.C11H11BrN2O2.C11H12N2O2.C7H9BO2.C6H8N2.C5H7BrO3.C4H8O.C4H10O.BHNS.K.H2O/c1-13-8-6-10-15(12-13)17-18(22-19(24)25-20(3,4)5)21-16-11-7-9-14(2)23(16)17;1-4-22-18(21)16-17(14-9-5-7-12(2)11-14)20-13(3)8-6-10-15(20)19-16;1-10-5-3-7-12(9-10)15-14(16(19)20)17-13-8-4-6-11(2)18(13)15;1-3-16-11(15)9-10(12)14-7(2)5-4-6-8(14)13-9;1-3-15-11(14)9-7-13-8(2)5-4-6-10(13)12-9;1-6-3-2-4-7(5-6)8(9)10;1-5-3-2-4-6(7)8-5;1-2-9-5(8)4(7)3-6;1-2-4-5-3-1;1-4(2,3)5;1-2-3;;/h6-12H,1-5H3,(H,22,24);5-11H,4H2,1-3H3;3-9H,1-2H3,(H,19,20);4-6H,3H2,1-2H3;4-7H,3H2,1-2H3;2-5,9-10H,1H3;2-4H,1H3,(H2,7,8);2-3H2,1H3;1-4H2;5H,1-3H3;3H;;1H2/q;;;;;;;;;;;+1;/p-1
InChIKeyFSUUVUHTGLCNFE-UHFFFAOYSA-M
MW2084.77 g/mol
LogP16.22
Rot. Bonds15

About CID 158969927

CID 158969927 (PubChem CID 158969927) has the molecular formula C102H122B2Br2KN14O18S and a molecular weight of 2084.77 g/mol.

Molecular Properties

Compound NameCID 158969927
PubChem CID158969927
Molecular FormulaC102H122B2Br2KN14O18S
Molecular Weight2084.77 g/mol
Exact Mass2081.70
IUPAC Name—
SMILESC1CCOC1.CC(C)(C)O.CCOC(=O)C(=O)CBr.CCOC(=O)c1cn2c(C)cccc2n1.CCOC(=O)c1nc2cccc(C)n2c1-c1cccc(C)c1.CCOC(=O)c1nc2cccc(C)n2c1Br.Cc1cccc(-c2c(C(=O)O)nc3cccc(C)n23)c1.Cc1cccc(-c2c(NC(=O)OC(C)(C)C)nc3cccc(C)n23)c1.Cc1cccc(B(O)O)c1.Cc1cccc(N)n1.[B]=NS.[K+].[OH-]
InChIInChI=1S/C20H23N3O2.C18H18N2O2.C16H14N2O2.C11H11BrN2O2.C11H12N2O2.C7H9BO2.C6H8N2.C5H7BrO3.C4H8O.C4H10O.BHNS.K.H2O/c1-13-8-6-10-15(12-13)17-18(22-19(24)25-20(3,4)5)21-16-11-7-9-14(2)23(16)17;1-4-22-18(21)16-17(14-9-5-7-12(2)11-14)20-13(3)8-6-10-15(20)19-16;1-10-5-3-7-12(9-10)15-14(16(19)20)17-13-8-4-6-11(2)18(13)15;1-3-16-11(15)9-10(12)14-7(2)5-4-6-8(14)13-9;1-3-15-11(14)9-7-13-8(2)5-4-6-10(13)12-9;1-6-3-2-4-7(5-6)8(9)10;1-5-3-2-4-6(7)8-5;1-2-9-5(8)4(7)3-6;1-2-4-5-3-1;1-4(2,3)5;1-2-3;;/h6-12H,1-5H3,(H,22,24);5-11H,4H2,1-3H3;3-9H,1-2H3,(H,19,20);4-6H,3H2,1-2H3;4-7H,3H2,1-2H3;2-5,9-10H,1H3;2-4H,1H3,(H2,7,8);2-3H2,1H3;1-4H2;5H,1-3H3;3H;;1H2/q;;;;;;;;;;;+1;/p-1
InChIKeyFSUUVUHTGLCNFE-UHFFFAOYSA-M
XLogP16.22
TPSA435.59 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds15
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002084.77
LogP ≤ 516.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 158969927 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 158969927?
The IUPAC name of CID 158969927 (CID 158969927) is not available.
What is the SMILES notation for CID 158969927?
The canonical SMILES for CID 158969927 is C1CCOC1.CC(C)(C)O.CCOC(=O)C(=O)CBr.CCOC(=O)c1cn2c(C)cccc2n1.CCOC(=O)c1nc2cccc(C)n2c1-c1cccc(C)c1.CCOC(=O)c1nc2cccc(C)n2c1Br.Cc1cccc(-c2c(C(=O)O)nc3cccc(C)n23)c1.Cc1cccc(-c2c(NC(=O)OC(C)(C)C)nc3cccc(C)n23)c1.Cc1cccc(B(O)O)c1.Cc1cccc(N)n1.[B]=NS.[K+].[OH-].
What is the InChIKey of CID 158969927?
The InChIKey is FSUUVUHTGLCNFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23N3O2.C18H18N2O2.C16H14N2O2.C11H11BrN2O2.C11H12N2O2.C7H9BO2.C6H8N2.C5H7BrO3.C4H8O.C4H10O.BHNS.K.H2O/c1-13-8-6-10-15(12-13)17-18(22-19(24)25-20(3,4)5)21-16-11-7-9-14(2)23(16)17;1-4-22-18(21)16-17(14-9-5-7-12(2)11-14)20-13(3)8-6-10-15(20)19-16;1-10-5-3-7-12(9-10)15-14(16(19)20)17-13-8-4-6-11(2)18(13)15;1-3-16-11(15)9-10(12)14-7(2)5-4-6-8(14)13-9;1-3-15-11(14)9-7-13-8(2)5-4-6-10(13)12-9;1-6-3-2-4-7(5-6)8(9)10;1-5-3-2-4-6(7)8-5;1-2-9-5(8)4(7)3-6;1-2-4-5-3-1;1-4(2,3)5;1-2-3;;/h6-12H,1-5H3,(H,22,24);5-11H,4H2,1-3H3;3-9H,1-2H3,(H,19,20);4-6H,3H2,1-2H3;4-7H,3H2,1-2H3;2-5,9-10H,1H3;2-4H,1H3,(H2,7,8);2-3H2,1H3;1-4H2;5H,1-3H3;3H;;1H2/q;;;;;;;;;;;+1;/p-1.
What are the key properties of CID 158969927?
CID 158969927 has a molecular weight of 2084.77 g/mol, XLogP of 16.22, 15 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158969927 is sourced from PubChem (CID 158969927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).