CID 172918532

C53H65FN12O13S2 — CID 172918532

About CID 172918532

CID 172918532 (PubChem CID 172918532) has the molecular formula C53H65FN12O13S2 and a molecular weight of 1163.31 g/mol.

Molecular Properties

• Compound Name: CID 172918532
• PubChem CID: 172918532
• Molecular Formula: C53H65FN12O13S2
• Molecular Weight: 1163.31 g/mol
• Exact Mass: 1162.43
• IUPAC Name: —
• SMILES: C.Cc1cc(C)c(S(=O)(=O)N=C(CNC(=O)c2cn(CCCNC(=O)CCC(=O)NCCCOCCCNC(=O)c3ccc(N/N=C/c4ccccc4S(=O)(=O)O)nc3)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1.[3H]F
• InChI: InChI=1S/C52H60N12O13S2.CH4.FH/c1-33-25-34(2)48(35(3)26-33)78(72,73)63-41(51(70)71)31-59-50(69)40-32-64(42-27-36(11-13-39(42)47(40)67)28-60-52-56-20-21-57-52)22-6-17-53-45(65)15-16-46(66)54-18-7-23-77-24-8-19-55-49(68)38-12-14-44(58-29-38)62-61-30-37-9-4-5-10-43(37)79(74,75)76;;/h4-5,9-14,20-21,25-27,29-30,32H,6-8,15-19,22-24,28,31H2,1-3H3,(H,53,65)(H,54,66)(H,55,68)(H,58,62)(H,59,69)(H,70,71)(H2,56,57,60)(H,74,75,76);1H4;1H/b61-30+,63-41?;;/i/hT
• InChIKey: BXNWLMJUQJXNHA-CMDRMLTKSA-N
• XLogP: 4.41
• TPSA: 363.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.31
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 172918532?

The IUPAC name of CID 172918532 (CID 172918532) is not available.

What is the SMILES notation for CID 172918532?

The canonical SMILES for CID 172918532 is C.Cc1cc(C)c(S(=O)(=O)N=C(CNC(=O)c2cn(CCCNC(=O)CCC(=O)NCCCOCCCNC(=O)c3ccc(N/N=C/c4ccccc4S(=O)(=O)O)nc3)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1.[3H]F.

What is the InChIKey of CID 172918532?

The InChIKey is BXNWLMJUQJXNHA-CMDRMLTKSA-N. The full InChI is InChI=1S/C52H60N12O13S2.CH4.FH/c1-33-25-34(2)48(35(3)26-33)78(72,73)63-41(51(70)71)31-59-50(69)40-32-64(42-27-36(11-13-39(42)47(40)67)28-60-52-56-20-21-57-52)22-6-17-53-45(65)15-16-46(66)54-18-7-23-77-24-8-19-55-49(68)38-12-14-44(58-29-38)62-61-30-37-9-4-5-10-43(37)79(74,75)76;;/h4-5,9-14,20-21,25-27,29-30,32H,6-8,15-19,22-24,28,31H2,1-3H3,(H,53,65)(H,54,66)(H,55,68)(H,58,62)(H,59,69)(H,70,71)(H2,56,57,60)(H,74,75,76);1H4;1H/b61-30+,63-41?;;/i/hT.

What are the key properties of CID 172918532?

CID 172918532 has a molecular weight of 1163.31 g/mol, XLogP of 4.41, 29 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for CID 172918532 is sourced from PubChem (CID 172918532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).