CID 162276516

C39H69N2O10Y7-3 — CID 162276516

About CID 162276516

CID 162276516 (PubChem CID 162276516) has the molecular formula C39H69N2O10Y7-3 and a molecular weight of 1350.34 g/mol.

Molecular Properties

• Compound Name: CID 162276516
• PubChem CID: 162276516
• Molecular Formula: C39H69N2O10Y7-3
• Molecular Weight: 1350.34 g/mol
• Exact Mass: 1349.85
• IUPAC Name: —
• SMILES: C=C1[C@H](C)C[C@@]2(C)OCC(=NOCC)CO[C@H]([C@H]1C)[C@](C)(O)[C@@H](CC)OC(=O)[C-](C)C(=O)[C@H](C)[C@H]2O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC.[3H][CH2-].[CH2-]C.[Y].[Y].[Y].[Y].[Y].[Y].[Y]
• InChI: InChI=1S/C36H61N2O10.C2H5.CH3.7Y/c1-14-28-36(10,41)32-23(6)22(5)20(3)17-35(9,44-19-26(18-43-32)37-45-15-2)31(24(7)29(39)25(8)33(40)47-28)48-34-30(42-13)27(38(11)12)16-21(4)46-34;1-2;;;;;;;;/h20-21,23-24,27-28,30-32,34,41H,5,14-19H2,1-4,6-13H3;1H2,2H3;1H3;;;;;;;/q3*-1;;;;;;;/t20-,21-,23+,24+,27+,28-,30-,31-,32-,34+,35-,36-;;;;;;;;;/m1........./s1/i;;1T
• InChIKey: MUTPBKSMGPGJAD-CYFZQLAPSA-N
• XLogP: 5.40
• TPSA: 134.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1350.34
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 162276516?

The IUPAC name of CID 162276516 (CID 162276516) is not available.

What is the SMILES notation for CID 162276516?

The canonical SMILES for CID 162276516 is C=C1[C@H](C)C[C@@]2(C)OCC(=NOCC)CO[C@H]([C@H]1C)[C@](C)(O)[C@@H](CC)OC(=O)[C-](C)C(=O)[C@H](C)[C@H]2O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC.[3H][CH2-].[CH2-]C.[Y].[Y].[Y].[Y].[Y].[Y].[Y].

What is the InChIKey of CID 162276516?

The InChIKey is MUTPBKSMGPGJAD-CYFZQLAPSA-N. The full InChI is InChI=1S/C36H61N2O10.C2H5.CH3.7Y/c1-14-28-36(10,41)32-23(6)22(5)20(3)17-35(9,44-19-26(18-43-32)37-45-15-2)31(24(7)29(39)25(8)33(40)47-28)48-34-30(42-13)27(38(11)12)16-21(4)46-34;1-2;;;;;;;;/h20-21,23-24,27-28,30-32,34,41H,5,14-19H2,1-4,6-13H3;1H2,2H3;1H3;;;;;;;/q3*-1;;;;;;;/t20-,21-,23+,24+,27+,28-,30-,31-,32-,34+,35-,36-;;;;;;;;;/m1........./s1/i;;1T;;;;;;;.

What are the key properties of CID 162276516?

CID 162276516 has a molecular weight of 1350.34 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162276516 is sourced from PubChem (CID 162276516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).