CID 164954629

C117H195BBrF3MgN12NaO20 — CID 164954629

IUPAC—
SMILESC.C.C1CCOC1.CC(CCC(=O)C1CCCCC1)NC(=O)OC(C)(C)C.CC1CCC(=O)N1C(=O)OC(C)(C)C.CC1CCC(C2CCCCC2)=N1.CC1CCC(C2CCCCC2)N1.CC1CCC(C2CCCCC2)N1.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2C(C)CCC2C2CCCCC2)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.O=CC(F)(F)F.[2H]CC.[B].[Br-].[CH-]1CCCCC1.[H-].[Mg+2].[Na+]
InChIInChI=1S/C26H34N4O5.C16H29NO3.C15H15N3O6.2C11H21N.C11H19N.C10H17NO3.C6H11.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.BrH.Mg.Na.H/c1-16-8-11-21(17-6-4-3-5-7-17)30(16)22(31)15-29-23(32)26(35-25(29)34)13-12-18-14-19(9-10-20(18)26)28-24(33)27-2;1-12(17-15(19)20-16(2,3)4)10-11-14(18)13-8-6-5-7-9-13;1-16-13(22)17-9-2-3-10-8(6-9)4-5-15(10)12(21)18(7-11(19)20)14(23)24-15;3*1-9-7-8-11(12-9)10-5-3-2-4-6-10;1-7-5-6-8(12)11(7)9(13)14-10(2,3)4;1-2-4-6-5-3-1;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;;;/h9-10,14,16-17,21H,3-8,11-13,15H2,1-2H3,(H2,27,28,33);12-13H,5-11H2,1-4H3,(H,17,19);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);2*9-12H,2-8H2,1H3;9-10H,2-8H2,1H3;7H,5-6H2,1-4H3;1H,2-6H2;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;1H;;;/q;;;;;;;-1;;;;;;;;;+2;+1;-1/p-1/t16?,21?,26-;;15-;;;;;;;;;;;;;;;;/m1.1................/s1/i;;;;;;;;;;1D;;;;;;;;
InChIKeyMTSDFLJCLQBJNG-KAPOBPRBSA-M
MW2285.92 g/mol
LogP17.49
Rot. Bonds15

About CID 164954629

CID 164954629 (PubChem CID 164954629) has the molecular formula C117H195BBrF3MgN12NaO20 and a molecular weight of 2285.92 g/mol.

Molecular Properties

Compound NameCID 164954629
PubChem CID164954629
Molecular FormulaC117H195BBrF3MgN12NaO20
Molecular Weight2285.92 g/mol
Exact Mass2283.37
IUPAC Name—
SMILESC.C.C1CCOC1.CC(CCC(=O)C1CCCCC1)NC(=O)OC(C)(C)C.CC1CCC(=O)N1C(=O)OC(C)(C)C.CC1CCC(C2CCCCC2)=N1.CC1CCC(C2CCCCC2)N1.CC1CCC(C2CCCCC2)N1.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2C(C)CCC2C2CCCCC2)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.O=CC(F)(F)F.[2H]CC.[B].[Br-].[CH-]1CCCCC1.[H-].[Mg+2].[Na+]
InChIInChI=1S/C26H34N4O5.C16H29NO3.C15H15N3O6.2C11H21N.C11H19N.C10H17NO3.C6H11.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.BrH.Mg.Na.H/c1-16-8-11-21(17-6-4-3-5-7-17)30(16)22(31)15-29-23(32)26(35-25(29)34)13-12-18-14-19(9-10-20(18)26)28-24(33)27-2;1-12(17-15(19)20-16(2,3)4)10-11-14(18)13-8-6-5-7-9-13;1-16-13(22)17-9-2-3-10-8(6-9)4-5-15(10)12(21)18(7-11(19)20)14(23)24-15;3*1-9-7-8-11(12-9)10-5-3-2-4-6-10;1-7-5-6-8(12)11(7)9(13)14-10(2,3)4;1-2-4-6-5-3-1;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;;;/h9-10,14,16-17,21H,3-8,11-13,15H2,1-2H3,(H2,27,28,33);12-13H,5-11H2,1-4H3,(H,17,19);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);2*9-12H,2-8H2,1H3;9-10H,2-8H2,1H3;7H,5-6H2,1-4H3;1H,2-6H2;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;1H;;;/q;;;;;;;-1;;;;;;;;;+2;+1;-1/p-1/t16?,21?,26-;;15-;;;;;;;;;;;;;;;;/m1.1................/s1/i;;;;;;;;;;1D;;;;;;;;
InChIKeyMTSDFLJCLQBJNG-KAPOBPRBSA-M
XLogP17.49
TPSA418.05 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002285.92
LogP ≤ 517.49
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 164954629 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 164954629?
The IUPAC name of CID 164954629 (CID 164954629) is not available.
What is the SMILES notation for CID 164954629?
The canonical SMILES for CID 164954629 is C.C.C1CCOC1.CC(CCC(=O)C1CCCCC1)NC(=O)OC(C)(C)C.CC1CCC(=O)N1C(=O)OC(C)(C)C.CC1CCC(C2CCCCC2)=N1.CC1CCC(C2CCCCC2)N1.CC1CCC(C2CCCCC2)N1.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2C(C)CCC2C2CCCCC2)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.O=CC(F)(F)F.[2H]CC.[B].[Br-].[CH-]1CCCCC1.[H-].[Mg+2].[Na+].
What is the InChIKey of CID 164954629?
The InChIKey is MTSDFLJCLQBJNG-KAPOBPRBSA-M. The full InChI is InChI=1S/C26H34N4O5.C16H29NO3.C15H15N3O6.2C11H21N.C11H19N.C10H17NO3.C6H11.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.BrH.Mg.Na.H/c1-16-8-11-21(17-6-4-3-5-7-17)30(16)22(31)15-29-23(32)26(35-25(29)34)13-12-18-14-19(9-10-20(18)26)28-24(33)27-2;1-12(17-15(19)20-16(2,3)4)10-11-14(18)13-8-6-5-7-9-13;1-16-13(22)17-9-2-3-10-8(6-9)4-5-15(10)12(21)18(7-11(19)20)14(23)24-15;3*1-9-7-8-11(12-9)10-5-3-2-4-6-10;1-7-5-6-8(12)11(7)9(13)14-10(2,3)4;1-2-4-6-5-3-1;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;;;/h9-10,14,16-17,21H,3-8,11-13,15H2,1-2H3,(H2,27,28,33);12-13H,5-11H2,1-4H3,(H,17,19);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);2*9-12H,2-8H2,1H3;9-10H,2-8H2,1H3;7H,5-6H2,1-4H3;1H,2-6H2;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;1H;;;/q;;;;;;;-1;;;;;;;;;+2;+1;-1/p-1/t16?,21?,26-;;15-;;;;;;;;;;;;;;;;/m1.1................/s1/i;;;;;;;;;;1D;;;;;;;;.
What are the key properties of CID 164954629?
CID 164954629 has a molecular weight of 2285.92 g/mol, XLogP of 17.49, 15 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164954629 is sourced from PubChem (CID 164954629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).