CID 59887063

C57H77InN12O14 — CID 59887063

About CID 59887063

CID 59887063 (PubChem CID 59887063) has the molecular formula C57H77InN12O14 and a molecular weight of 1269.13 g/mol.

Molecular Properties

• Compound Name: CID 59887063
• PubChem CID: 59887063
• Molecular Formula: C57H77InN12O14
• Molecular Weight: 1269.13 g/mol
• Exact Mass: 1268.47
• IUPAC Name: —
• SMILES: Cn1cc(C(=O)NC[C@H](NCc2ccc(-c3ccc(CNCCCOCCOCCOCCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O[In])CC4)cc3)cc2)C(=O)O)c(=O)c2ccc(CNc3ncc[nH]3)cc21
• InChI: InChI=1S/C57H78N12O14.In/c1-65-36-47(54(77)46-12-7-43(31-49(46)65)34-64-57-60-14-15-61-57)55(78)63-35-48(56(79)80)62-33-42-5-10-45(11-6-42)44-8-3-41(4-9-44)32-58-13-2-25-81-27-29-83-30-28-82-26-16-59-50(70)37-66-17-19-67(38-51(71)72)21-23-69(40-53(75)76)24-22-68(20-18-66)39-52(73)74;/h3-12,14-15,31,36,48,58,62H,2,13,16-30,32-35,37-40H2,1H3,(H,59,70)(H,63,78)(H,71,72)(H,73,74)(H,75,76)(H,79,80)(H2,60,61,64);/q;+1/p-1/t48-;/m0./s1
• InChIKey: JGGGQJFGPGNWML-JDPCMHCLSA-M
• XLogP: 0.18
• TPSA: 323.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 34
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.13
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 59887063?

The IUPAC name of CID 59887063 (CID 59887063) is not available.

What is the SMILES notation for CID 59887063?

The canonical SMILES for CID 59887063 is Cn1cc(C(=O)NC[C@H](NCc2ccc(-c3ccc(CNCCCOCCOCCOCCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O[In])CC4)cc3)cc2)C(=O)O)c(=O)c2ccc(CNc3ncc[nH]3)cc21.

What is the InChIKey of CID 59887063?

The InChIKey is JGGGQJFGPGNWML-JDPCMHCLSA-M. The full InChI is InChI=1S/C57H78N12O14.In/c1-65-36-47(54(77)46-12-7-43(31-49(46)65)34-64-57-60-14-15-61-57)55(78)63-35-48(56(79)80)62-33-42-5-10-45(11-6-42)44-8-3-41(4-9-44)32-58-13-2-25-81-27-29-83-30-28-82-26-16-59-50(70)37-66-17-19-67(38-51(71)72)21-23-69(40-53(75)76)24-22-68(20-18-66)39-52(73)74;/h3-12,14-15,31,36,48,58,62H,2,13,16-30,32-35,37-40H2,1H3,(H,59,70)(H,63,78)(H,71,72)(H,73,74)(H,75,76)(H,79,80)(H2,60,61,64);/q;+1/p-1/t48-;/m0./s1.

What are the key properties of CID 59887063?

CID 59887063 has a molecular weight of 1269.13 g/mol, XLogP of 0.18, 34 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 59887063 is sourced from PubChem (CID 59887063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).