CID 158385821

C137H156BBrN25NaO17PdU — CID 158385821

About CID 158385821

CID 158385821 (PubChem CID 158385821) has the molecular formula C137H156BBrN25NaO17PdU and a molecular weight of 2884.07 g/mol.

Molecular Properties

• Compound Name: CID 158385821
• PubChem CID: 158385821
• Molecular Formula: C137H156BBrN25NaO17PdU
• Molecular Weight: 2884.07 g/mol
• Exact Mass: 2881.09
• IUPAC Name: —
• SMILES: Brc1cccc2[nH]ncc12.C=CCC(C)O.CC(=O)CCCc1cccc2[nH]ncc12.CC(=O)O.CC(=O)O.CCOC(=O)CC(c1ccc(OC)nc1)n1ncc2c(CCCc3ccc4c(n3)NCCC4)cccc21.CCOC(=O)CC(c1ccc(OC)nc1)n1ncc2c(CCCc3ccc4c(n3)NCCC4)cccc21.COc1ccc(C(CC(=O)O)n2ncc3c(CCCc4ccc5c(n4)NCCC5)cccc32)cn1.Nc1ncccc1C=O.[2H][B].[Na+].[OH-].[Pd].[U].c1cnc2nc(CCCc3cccc4[nH]ncc34)ccc2c1
• InChI: InChI=1S/2C29H33N5O3.C27H29N5O3.C18H16N4.C12H14N2O.C7H5BrN2.C6H6N2O.C5H10O.2C2H4O2.BH.Na.H2O.Pd.U/c2*1-3-37-28(35)17-26(22-13-15-27(36-2)31-18-22)34-25-11-5-8-20(24(25)19-32-34)7-4-10-23-14-12-21-9-6-16-30-29(21)33-23;1-35-25-13-11-20(16-29-25)24(15-26(33)34)32-23-9-3-6-18(22(23)17-30-32)5-2-8-21-12-10-19-7-4-14-28-27(19)31-21;1(4-13-5-2-8-17-16(13)12-20-22-17)7-15-10-9-14-6-3-11-19-18(14)21-15;1-9(15)4-2-5-10-6-3-7-12-11(10)8-13-14-12;8-6-2-1-3-7-5(6)4-9-10-7;7-6-5(4-9)2-1-3-8-6;1-3-4-5(2)6;2*1-2(3)4;;;;;/h2*5,8,11-15,18-19,26H,3-4,6-7,9-10,16-17H2,1-2H3,(H,30,33);3,6,9-13,16-17,24H,2,4-5,7-8,14-15H2,1H3,(H,28,31)(H,33,34);2-3,5-6,8-12H,1,4,7H2,(H,20,22);3,6-8H,2,4-5H2,1H3,(H,13,14);1-4H,(H,9,10);1-4H,(H2,7,8);3,5-6H,1,4H2,2H3;2*1H3,(H,3,4);1H;;1H2;;/q;;;;;;;;;;;+1;;;/p-1/i;;;;;;;;;;1D
• InChIKey: DAMZMDRYIYUHBP-VEMOGMQLSA-M
• XLogP: 20.51
• TPSA: 594.18 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 36
• Rotatable Bonds: 40
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2884.07
LogP ≤ 5	20.51
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158385821?

The IUPAC name of CID 158385821 (CID 158385821) is not available.

What is the SMILES notation for CID 158385821?

The canonical SMILES for CID 158385821 is Brc1cccc2[nH]ncc12.C=CCC(C)O.CC(=O)CCCc1cccc2[nH]ncc12.CC(=O)O.CC(=O)O.CCOC(=O)CC(c1ccc(OC)nc1)n1ncc2c(CCCc3ccc4c(n3)NCCC4)cccc21.CCOC(=O)CC(c1ccc(OC)nc1)n1ncc2c(CCCc3ccc4c(n3)NCCC4)cccc21.COc1ccc(C(CC(=O)O)n2ncc3c(CCCc4ccc5c(n4)NCCC5)cccc32)cn1.Nc1ncccc1C=O.[2H][B].[Na+].[OH-].[Pd].[U].c1cnc2nc(CCCc3cccc4[nH]ncc34)ccc2c1.

What is the InChIKey of CID 158385821?

The InChIKey is DAMZMDRYIYUHBP-VEMOGMQLSA-M. The full InChI is InChI=1S/2C29H33N5O3.C27H29N5O3.C18H16N4.C12H14N2O.C7H5BrN2.C6H6N2O.C5H10O.2C2H4O2.BH.Na.H2O.Pd.U/c2*1-3-37-28(35)17-26(22-13-15-27(36-2)31-18-22)34-25-11-5-8-20(24(25)19-32-34)7-4-10-23-14-12-21-9-6-16-30-29(21)33-23;1-35-25-13-11-20(16-29-25)24(15-26(33)34)32-23-9-3-6-18(22(23)17-30-32)5-2-8-21-12-10-19-7-4-14-28-27(19)31-21;1(4-13-5-2-8-17-16(13)12-20-22-17)7-15-10-9-14-6-3-11-19-18(14)21-15;1-9(15)4-2-5-10-6-3-7-12-11(10)8-13-14-12;8-6-2-1-3-7-5(6)4-9-10-7;7-6-5(4-9)2-1-3-8-6;1-3-4-5(2)6;2*1-2(3)4;;;;;/h2*5,8,11-15,18-19,26H,3-4,6-7,9-10,16-17H2,1-2H3,(H,30,33);3,6,9-13,16-17,24H,2,4-5,7-8,14-15H2,1H3,(H,28,31)(H,33,34);2-3,5-6,8-12H,1,4,7H2,(H,20,22);3,6-8H,2,4-5H2,1H3,(H,13,14);1-4H,(H,9,10);1-4H,(H2,7,8);3,5-6H,1,4H2,2H3;2*1H3,(H,3,4);1H;;1H2;;/q;;;;;;;;;;;+1;;;/p-1/i;;;;;;;;;;1D;;;;.

What are the key properties of CID 158385821?

CID 158385821 has a molecular weight of 2884.07 g/mol, XLogP of 20.51, 40 rotatable bonds, 11 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158385821 is sourced from PubChem (CID 158385821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).