CID 158967667

C54H96BaO15SSi — CID 158967667

About CID 158967667

CID 158967667 (PubChem CID 158967667) has the molecular formula C54H96BaO15SSi and a molecular weight of 1186.84 g/mol.

Molecular Properties

• Compound Name: CID 158967667
• PubChem CID: 158967667
• Molecular Formula: C54H96BaO15SSi
• Molecular Weight: 1186.84 g/mol
• Exact Mass: 1186.55
• IUPAC Name: —
• SMILES: CCC[C@@H]1OC(C)(C)O[C@@H]1C(O)/C=C\[C@@H](OCc1ccc(OC)cc1)C(C)C.CCC[C@@H]1OC(C)(C)O[C@@H]1C(O)C#C[C@@H](OCc1ccc(OC)cc1)[C@H](C)O[Si](C)(C)C(C)(C)C.O=[S-](=O)OO.[3H]C.[3H]C.[Ba+2].[CH3-].[H][H]
• InChI: InChI=1S/C28H46O6Si.C23H36O5.2CH4.CH3.Ba.HO4S.H2/c1-11-12-25-26(33-28(6,7)32-25)23(29)17-18-24(20(2)34-35(9,10)27(3,4)5)31-19-21-13-15-22(30-8)16-14-21;1-7-8-21-22(28-23(4,5)27-21)19(24)13-14-20(16(2)3)26-15-17-9-11-18(25-6)12-10-17;;;;;1-4-5(2)3;/h13-16,20,23-26,29H,11-12,19H2,1-10H3;9-14,16,19-22,24H,7-8,15H2,1-6H3;2*1H4;1H3;;1H;1H/q;;;;-1;+2;-1;/b;14-13-;;;;;;/t20-,23?,24+,25-,26+;19?,20-,21+,22-;;;;;;/m01....../s1/i;;2*1T
• InChIKey: XXCNNYVAHKYDSW-QAZPTKBDSA-N
• XLogP: 11.44
• TPSA: 187.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1186.84
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158967667?

The IUPAC name of CID 158967667 (CID 158967667) is not available.

What is the SMILES notation for CID 158967667?

The canonical SMILES for CID 158967667 is CCC[C@@H]1OC(C)(C)O[C@@H]1C(O)/C=C\[C@@H](OCc1ccc(OC)cc1)C(C)C.CCC[C@@H]1OC(C)(C)O[C@@H]1C(O)C#C[C@@H](OCc1ccc(OC)cc1)[C@H](C)O[Si](C)(C)C(C)(C)C.O=[S-](=O)OO.[3H]C.[3H]C.[Ba+2].[CH3-].[H][H].

What is the InChIKey of CID 158967667?

The InChIKey is XXCNNYVAHKYDSW-QAZPTKBDSA-N. The full InChI is InChI=1S/C28H46O6Si.C23H36O5.2CH4.CH3.Ba.HO4S.H2/c1-11-12-25-26(33-28(6,7)32-25)23(29)17-18-24(20(2)34-35(9,10)27(3,4)5)31-19-21-13-15-22(30-8)16-14-21;1-7-8-21-22(28-23(4,5)27-21)19(24)13-14-20(16(2)3)26-15-17-9-11-18(25-6)12-10-17;;;;;1-4-5(2)3;/h13-16,20,23-26,29H,11-12,19H2,1-10H3;9-14,16,19-22,24H,7-8,15H2,1-6H3;2*1H4;1H3;;1H;1H/q;;;;-1;+2;-1;/b;14-13-;;;;;;/t20-,23?,24+,25-,26+;19?,20-,21+,22-;;;;;;/m01....../s1/i;;2*1T;;;;.

What are the key properties of CID 158967667?

CID 158967667 has a molecular weight of 1186.84 g/mol, XLogP of 11.44, 21 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158967667 is sourced from PubChem (CID 158967667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).