CID 58185112

C43H74N8O14 — CID 58185112

About CID 58185112

CID 58185112 (PubChem CID 58185112) has the molecular formula C43H74N8O14 and a molecular weight of 927.11 g/mol.

Molecular Properties

• Compound Name: CID 58185112
• PubChem CID: 58185112
• Molecular Formula: C43H74N8O14
• Molecular Weight: 927.11 g/mol
• Exact Mass: 926.53
• IUPAC Name: —
• SMILES: [CH]N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)CCCCCCCNC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC)C(=O)O)CC1
• InChI: InChI=1S/C43H74N8O14/c1-48-22-24-49(26-27-51(32-40(59)60)29-28-50(25-23-48)31-39(57)58)30-33(52)14-8-4-3-7-12-20-44-36(53)16-9-5-6-10-17-37(54)45-21-13-11-15-34(41(61)62)46-43(64)47-35(42(63)65-2)18-19-38(55)56/h1,34-35H,3-32H2,2H3,(H,44,53)(H,45,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H2,46,47,64)/t34-,35-/m0/s1
• InChIKey: HVYMKEXYLGGJPQ-PXLJZGITSA-N
• XLogP: 0.86
• TPSA: 304.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.11
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 58185112?

The IUPAC name of CID 58185112 (CID 58185112) is not available.

What is the SMILES notation for CID 58185112?

The canonical SMILES for CID 58185112 is [CH]N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)CCCCCCCNC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC)C(=O)O)CC1.

What is the InChIKey of CID 58185112?

The InChIKey is HVYMKEXYLGGJPQ-PXLJZGITSA-N. The full InChI is InChI=1S/C43H74N8O14/c1-48-22-24-49(26-27-51(32-40(59)60)29-28-50(25-23-48)31-39(57)58)30-33(52)14-8-4-3-7-12-20-44-36(53)16-9-5-6-10-17-37(54)45-21-13-11-15-34(41(61)62)46-43(64)47-35(42(63)65-2)18-19-38(55)56/h1,34-35H,3-32H2,2H3,(H,44,53)(H,45,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H2,46,47,64)/t34-,35-/m0/s1.

What are the key properties of CID 58185112?

CID 58185112 has a molecular weight of 927.11 g/mol, XLogP of 0.86, 33 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 58185112 is sourced from PubChem (CID 58185112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).