CID 160997132

C44H82N4O14 — CID 160997132

About CID 160997132

CID 160997132 (PubChem CID 160997132) has the molecular formula C44H82N4O14 and a molecular weight of 893.16 g/mol.

Molecular Properties

• Compound Name: CID 160997132
• PubChem CID: 160997132
• Molecular Formula: C44H82N4O14
• Molecular Weight: 893.16 g/mol
• Exact Mass: 892.59
• IUPAC Name: —
• SMILES: CN[C@@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(N)=O.[3H]O
• InChI: InChI=1S/C44H80N4O13.H2O/c1-46-39(43(45)55)21-16-17-25-47-41(52)35-61-32-29-58-27-18-20-38(50)34-60-31-30-59-28-26-48-40(51)24-23-36(44(56)57)33-37(49)19-14-12-10-8-6-4-2-3-5-7-9-11-13-15-22-42(53)54;/h36,39,46H,2-35H2,1H3,(H2,45,55)(H,47,52)(H,48,51)(H,53,54)(H,56,57);1H2/t36-,39+;/m1./s1/i/hT
• InChIKey: TVJYOSNZAYQIIE-TWYGCHNKSA-N
• XLogP: 3.82
• TPSA: 290.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 47
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.16
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 160997132?

The IUPAC name of CID 160997132 (CID 160997132) is not available.

What is the SMILES notation for CID 160997132?

The canonical SMILES for CID 160997132 is CN[C@@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(N)=O.[3H]O.

What is the InChIKey of CID 160997132?

The InChIKey is TVJYOSNZAYQIIE-TWYGCHNKSA-N. The full InChI is InChI=1S/C44H80N4O13.H2O/c1-46-39(43(45)55)21-16-17-25-47-41(52)35-61-32-29-58-27-18-20-38(50)34-60-31-30-59-28-26-48-40(51)24-23-36(44(56)57)33-37(49)19-14-12-10-8-6-4-2-3-5-7-9-11-13-15-22-42(53)54;/h36,39,46H,2-35H2,1H3,(H2,45,55)(H,47,52)(H,48,51)(H,53,54)(H,56,57);1H2/t36-,39+;/m1./s1/i/hT.

What are the key properties of CID 160997132?

CID 160997132 has a molecular weight of 893.16 g/mol, XLogP of 3.82, 47 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160997132 is sourced from PubChem (CID 160997132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).