CID 165041050

C66H69BKN25NaO15S6 — CID 165041050

IUPAC—
SMILESCOC(=O)c1nsc(N)n1.COC(=O)c1nsc(NC(=O)Oc2ccccc2)n1.N#C[S-].[B].[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(CO)ns3)C[C@@H]2C1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(C(=O)OC)ns3)C[C@@H]2C1.[H-].[H]/N=C(\N)C(=O)OC.[K+].[Na+]
InChIInChI=1S/C27H26N8O5S2.C20H22N8O2S.C11H9N3O4S.C4H5N3O2S.C3H6N2O2.CHNS.B.K.Na.H/c1-28-21-13-29-24-20(9-10-35(24)42(38,39)19-7-5-4-6-8-19)22(21)33(2)18-11-16-14-34(15-17(16)12-18)27(37)31-26-30-23(32-41-26)25(36)40-3;1-21-15-7-23-18-14(3-4-22-18)17(15)27(2)13-5-11-8-28(9-12(11)6-13)20(30)25-19-24-16(10-29)26-31-19;1-17-9(15)8-12-10(19-14-8)13-11(16)18-7-5-3-2-4-6-7;1-9-3(8)2-6-4(5)10-7-2;1-7-3(6)2(4)5;2-1-3;;;;/h4-10,13,16-18H,11-12,14-15H2,2-3H3,(H,30,31,32,37);3-4,7,11-13,29H,5-6,8-10H2,2H3,(H,22,23)(H,24,25,26,30);2-6H,1H3,(H,12,13,14,16);1H3,(H2,5,6,7);1H3,(H3,4,5);3H;;;;/q;;;;;;;2*+1;-1/p-1/t16-,17+,18?;11-,12+,13?;;;;;;;;
InChIKeyNKPPBDHSOYLUKK-QOEWTJPASA-M
MW1717.74 g/mol
LogP1.37
Rot. Bonds14

About CID 165041050

CID 165041050 (PubChem CID 165041050) has the molecular formula C66H69BKN25NaO15S6 and a molecular weight of 1717.74 g/mol.

Molecular Properties

Compound NameCID 165041050
PubChem CID165041050
Molecular FormulaC66H69BKN25NaO15S6
Molecular Weight1717.74 g/mol
Exact Mass1716.34
IUPAC Name—
SMILESCOC(=O)c1nsc(N)n1.COC(=O)c1nsc(NC(=O)Oc2ccccc2)n1.N#C[S-].[B].[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(CO)ns3)C[C@@H]2C1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(C(=O)OC)ns3)C[C@@H]2C1.[H-].[H]/N=C(\N)C(=O)OC.[K+].[Na+]
InChIInChI=1S/C27H26N8O5S2.C20H22N8O2S.C11H9N3O4S.C4H5N3O2S.C3H6N2O2.CHNS.B.K.Na.H/c1-28-21-13-29-24-20(9-10-35(24)42(38,39)19-7-5-4-6-8-19)22(21)33(2)18-11-16-14-34(15-17(16)12-18)27(37)31-26-30-23(32-41-26)25(36)40-3;1-21-15-7-23-18-14(3-4-22-18)17(15)27(2)13-5-11-8-28(9-12(11)6-13)20(30)25-19-24-16(10-29)26-31-19;1-17-9(15)8-12-10(19-14-8)13-11(16)18-7-5-3-2-4-6-7;1-9-3(8)2-6-4(5)10-7-2;1-7-3(6)2(4)5;2-1-3;;;;/h4-10,13,16-18H,11-12,14-15H2,2-3H3,(H,30,31,32,37);3-4,7,11-13,29H,5-6,8-10H2,2H3,(H,22,23)(H,24,25,26,30);2-6H,1H3,(H,12,13,14,16);1H3,(H2,5,6,7);1H3,(H3,4,5);3H;;;;/q;;;;;;;2*+1;-1/p-1/t16-,17+,18?;11-,12+,13?;;;;;;;;
InChIKeyNKPPBDHSOYLUKK-QOEWTJPASA-M
XLogP1.37
TPSA527.08 Ų
H-Bond Donors8
H-Bond Acceptors36
Rotatable Bonds14
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001717.74
LogP ≤ 51.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze CID 165041050 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 165041050?
The IUPAC name of CID 165041050 (CID 165041050) is not available.
What is the SMILES notation for CID 165041050?
The canonical SMILES for CID 165041050 is COC(=O)c1nsc(N)n1.COC(=O)c1nsc(NC(=O)Oc2ccccc2)n1.N#C[S-].[B].[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(CO)ns3)C[C@@H]2C1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(C(=O)OC)ns3)C[C@@H]2C1.[H-].[H]/N=C(\N)C(=O)OC.[K+].[Na+].
What is the InChIKey of CID 165041050?
The InChIKey is NKPPBDHSOYLUKK-QOEWTJPASA-M. The full InChI is InChI=1S/C27H26N8O5S2.C20H22N8O2S.C11H9N3O4S.C4H5N3O2S.C3H6N2O2.CHNS.B.K.Na.H/c1-28-21-13-29-24-20(9-10-35(24)42(38,39)19-7-5-4-6-8-19)22(21)33(2)18-11-16-14-34(15-17(16)12-18)27(37)31-26-30-23(32-41-26)25(36)40-3;1-21-15-7-23-18-14(3-4-22-18)17(15)27(2)13-5-11-8-28(9-12(11)6-13)20(30)25-19-24-16(10-29)26-31-19;1-17-9(15)8-12-10(19-14-8)13-11(16)18-7-5-3-2-4-6-7;1-9-3(8)2-6-4(5)10-7-2;1-7-3(6)2(4)5;2-1-3;;;;/h4-10,13,16-18H,11-12,14-15H2,2-3H3,(H,30,31,32,37);3-4,7,11-13,29H,5-6,8-10H2,2H3,(H,22,23)(H,24,25,26,30);2-6H,1H3,(H,12,13,14,16);1H3,(H2,5,6,7);1H3,(H3,4,5);3H;;;;/q;;;;;;;2*+1;-1/p-1/t16-,17+,18?;11-,12+,13?;;;;;;;;.
What are the key properties of CID 165041050?
CID 165041050 has a molecular weight of 1717.74 g/mol, XLogP of 1.37, 14 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165041050 is sourced from PubChem (CID 165041050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).