CID 160536948

C192H271BKNNaO27 — CID 160536948

About CID 160536948

CID 160536948 (PubChem CID 160536948) has the molecular formula C192H271BKNNaO27 and a molecular weight of 3098.16 g/mol.

Molecular Properties

• Compound Name: CID 160536948
• PubChem CID: 160536948
• Molecular Formula: C192H271BKNNaO27
• Molecular Weight: 3098.16 g/mol
• Exact Mass: 3095.95
• IUPAC Name: —
• SMILES: CCC(CC)(c1ccc(C)cc1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1.CCC(CC)(c1ccc(C)cc1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1.CCC(CC)(c1ccc(C)cc1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1.CCC(CC)(c1ccc(C)cc1)c1ccc(OCC(O)C(C)(C)C)c(C)c1.CCC(CC)(c1ccc(O)cc1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1.CCC(CC)(c1ccc(OC=O)cc1)c1ccc(OCC(O)C(C)(C)C)c(C)c1.CCCCCCCC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(O)C(C)(C)C)c(C)c2)cc1C.CCCCCCN.O=C=O.O=C=O.O=C=O.O=C=O.[B].[H-].[K+].[Na+].[OH-]
• InChI: InChI=1S/C33H50O3.C25H34O4.C25H36O2.3C25H34O2.C24H32O3.C6H15N.4CO2.B.K.Na.H2O.H/c1-9-12-13-14-15-16-29(34)28-19-17-26(21-24(28)4)33(10-2,11-3)27-18-20-30(25(5)22-27)36-23-31(35)32(6,7)8;1-7-25(8-2,19-9-12-21(13-10-19)29-17-26)20-11-14-22(18(3)15-20)28-16-23(27)24(4,5)6;4*1-8-25(9-2,20-12-10-18(3)11-13-20)21-14-15-22(19(4)16-21)27-17-23(26)24(5,6)7;1-7-24(8-2,18-9-12-20(25)13-10-18)19-11-14-21(17(3)15-19)27-16-22(26)23(4,5)6;1-2-3-4-5-6-7;4*2-1-3;;;;;/h17-22,31,35H,9-16,23H2,1-8H3;9-15,17,23,27H,7-8,16H2,1-6H3;10-16,23,26H,8-9,17H2,1-7H3;3*10-16H,8-9,17H2,1-7H3;9-15,25H,7-8,16H2,1-6H3;2-7H2,1H3;;;;;;;;1H2;/q;;;;;;;;;;;;;2*+1;;-1/p-1
• InChIKey: WGLLCEPKGGTXKH-UHFFFAOYSA-M
• XLogP: 38.12
• TPSA: 449.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 62
• Heavy Atoms: 223
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3098.16
LogP ≤ 5	38.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 160536948?

The IUPAC name of CID 160536948 (CID 160536948) is not available.

What is the SMILES notation for CID 160536948?

The canonical SMILES for CID 160536948 is CCC(CC)(c1ccc(C)cc1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1.CCC(CC)(c1ccc(C)cc1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1.CCC(CC)(c1ccc(C)cc1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1.CCC(CC)(c1ccc(C)cc1)c1ccc(OCC(O)C(C)(C)C)c(C)c1.CCC(CC)(c1ccc(O)cc1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1.CCC(CC)(c1ccc(OC=O)cc1)c1ccc(OCC(O)C(C)(C)C)c(C)c1.CCCCCCCC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(O)C(C)(C)C)c(C)c2)cc1C.CCCCCCN.O=C=O.O=C=O.O=C=O.O=C=O.[B].[H-].[K+].[Na+].[OH-].

What is the InChIKey of CID 160536948?

The InChIKey is WGLLCEPKGGTXKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H50O3.C25H34O4.C25H36O2.3C25H34O2.C24H32O3.C6H15N.4CO2.B.K.Na.H2O.H/c1-9-12-13-14-15-16-29(34)28-19-17-26(21-24(28)4)33(10-2,11-3)27-18-20-30(25(5)22-27)36-23-31(35)32(6,7)8;1-7-25(8-2,19-9-12-21(13-10-19)29-17-26)20-11-14-22(18(3)15-20)28-16-23(27)24(4,5)6;4*1-8-25(9-2,20-12-10-18(3)11-13-20)21-14-15-22(19(4)16-21)27-17-23(26)24(5,6)7;1-7-24(8-2,18-9-12-20(25)13-10-18)19-11-14-21(17(3)15-19)27-16-22(26)23(4,5)6;1-2-3-4-5-6-7;4*2-1-3;;;;;/h17-22,31,35H,9-16,23H2,1-8H3;9-15,17,23,27H,7-8,16H2,1-6H3;10-16,23,26H,8-9,17H2,1-7H3;3*10-16H,8-9,17H2,1-7H3;9-15,25H,7-8,16H2,1-6H3;2-7H2,1H3;;;;;;;;1H2;/q;;;;;;;;;;;;;2*+1;;-1/p-1.

What are the key properties of CID 160536948?

CID 160536948 has a molecular weight of 3098.16 g/mol, XLogP of 38.12, 62 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160536948 is sourced from PubChem (CID 160536948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).