CID 160887332

C96H115N14O21Sn — CID 160887332

About CID 160887332

CID 160887332 (PubChem CID 160887332) has the molecular formula C96H115N14O21Sn and a molecular weight of 1919.76 g/mol.

Molecular Properties

• Compound Name: CID 160887332
• PubChem CID: 160887332
• Molecular Formula: C96H115N14O21Sn
• Molecular Weight: 1919.76 g/mol
• Exact Mass: 1919.74
• IUPAC Name: —
• SMILES: COC(=O)CCCCC(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)Cc1ccc(NC(=O)c2nc(NC(=O)CCCOc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)cn2C)cc1.COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc(CC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)CCCCC(=O)O)cc3)n1)N=C[C@@H]1Cc3ccccc3N1C2=O.C[Sn](C)C.O
• InChI: InChI=1S/C47H53N7O10.C46H51N7O10.3CH3.H2O.Sn/c1-28(21-34(55)12-7-9-15-43(58)63-5)45(59)49-29(2)38(56)22-30-16-18-32(19-17-30)50-46(60)44-52-41(27-53(44)3)51-42(57)14-10-20-64-40-25-36-35(24-39(40)62-4)47(61)54-33(26-48-36)23-31-11-6-8-13-37(31)54;1-27(20-33(54)11-6-8-14-42(57)58)44(59)48-28(2)37(55)21-29-15-17-31(18-16-29)49-45(60)43-51-40(26-52(43)3)50-41(56)13-9-19-63-39-24-35-34(23-38(39)62-4)46(61)53-32(25-47-35)22-30-10-5-7-12-36(30)53;;;;;/h6,8,11,13,16-19,24-29,33H,7,9-10,12,14-15,20-23H2,1-5H3,(H,49,59)(H,50,60)(H,51,57);5,7,10,12,15-18,23-28,32H,6,8-9,11,13-14,19-22H2,1-4H3,(H,48,59)(H,49,60)(H,50,56)(H,57,58);3*1H3;1H2;/t28-,29+,33+;27-,28+,32+;;;;;/m11...../s1
• InChIKey: MDBQHTPGKCDBTG-HTCVMOADSA-N
• XLogP: 11.88
• TPSA: 475.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 42
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1919.76
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 160887332?

The IUPAC name of CID 160887332 (CID 160887332) is not available.

What is the SMILES notation for CID 160887332?

The canonical SMILES for CID 160887332 is COC(=O)CCCCC(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)Cc1ccc(NC(=O)c2nc(NC(=O)CCCOc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)cn2C)cc1.COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc(CC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)CCCCC(=O)O)cc3)n1)N=C[C@@H]1Cc3ccccc3N1C2=O.C[Sn](C)C.O.

What is the InChIKey of CID 160887332?

The InChIKey is MDBQHTPGKCDBTG-HTCVMOADSA-N. The full InChI is InChI=1S/C47H53N7O10.C46H51N7O10.3CH3.H2O.Sn/c1-28(21-34(55)12-7-9-15-43(58)63-5)45(59)49-29(2)38(56)22-30-16-18-32(19-17-30)50-46(60)44-52-41(27-53(44)3)51-42(57)14-10-20-64-40-25-36-35(24-39(40)62-4)47(61)54-33(26-48-36)23-31-11-6-8-13-37(31)54;1-27(20-33(54)11-6-8-14-42(57)58)44(59)48-28(2)37(55)21-29-15-17-31(18-16-29)49-45(60)43-51-40(26-52(43)3)50-41(56)13-9-19-63-39-24-35-34(23-38(39)62-4)46(61)53-32(25-47-35)22-30-10-5-7-12-36(30)53;;;;;/h6,8,11,13,16-19,24-29,33H,7,9-10,12,14-15,20-23H2,1-5H3,(H,49,59)(H,50,60)(H,51,57);5,7,10,12,15-18,23-28,32H,6,8-9,11,13-14,19-22H2,1-4H3,(H,48,59)(H,49,60)(H,50,56)(H,57,58);3*1H3;1H2;/t28-,29+,33+;27-,28+,32+;;;;;/m11...../s1.

What are the key properties of CID 160887332?

CID 160887332 has a molecular weight of 1919.76 g/mol, XLogP of 11.88, 42 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160887332 is sourced from PubChem (CID 160887332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).