CID 158360128

C121H135N10O23Sn — CID 158360128

About CID 158360128

CID 158360128 (PubChem CID 158360128) has the molecular formula C121H135N10O23Sn and a molecular weight of 2216.17 g/mol.

Molecular Properties

• Compound Name: CID 158360128
• PubChem CID: 158360128
• Molecular Formula: C121H135N10O23Sn
• Molecular Weight: 2216.17 g/mol
• Exact Mass: 2215.87
• IUPAC Name: —
• SMILES: C.COC(=O)CCCCC(=O)CCC(=O)NCC(=O)CCC(=O)N(C)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(N(C)C(=O)CCC(=O)CNC(=O)CCC(=O)CCCCC(=O)O)c1)CC[C@@H]1Cc3ccccc3N1C2=O.C[Sn](C)C.O
• InChI: InChI=1S/C59H61N5O11.C58H59N5O11.CH4.3CH3.H2O.Sn/c1-36-23-48-49(60-32-44-28-41-12-6-9-15-51(41)64(44)59(48)71)31-52(36)74-34-37-24-38(35-75-54-29-39-17-18-42-27-40-11-5-8-14-50(40)63(42)58(70)47(39)30-53(54)72-3)26-43(25-37)62(2)56(68)22-20-46(66)33-61-55(67)21-19-45(65)13-7-10-16-57(69)73-4;1-35-22-47-48(59-31-43-27-40-11-5-8-14-50(40)63(43)58(47)71)30-51(35)73-33-36-23-37(25-42(24-36)61(2)55(67)21-19-45(65)32-60-54(66)20-18-44(64)12-6-9-15-56(68)69)34-74-53-28-38-16-17-41-26-39-10-4-7-13-49(39)62(41)57(70)46(38)29-52(53)72-3;;;;;;/h5-6,8-9,11-12,14-15,23-26,29-32,42,44H,7,10,13,16-22,27-28,33-35H2,1-4H3,(H,61,67);4-5,7-8,10-11,13-14,22-25,28-31,41,43H,6,9,12,15-21,26-27,32-34H2,1-3H3,(H,60,66)(H,68,69);1H4;3*1H3;1H2;/t42-,44+;41-,43+;;;;;;/m11....../s1
• InChIKey: LCTMKXVRVLYVEF-ORESKSCSSA-N
• XLogP: 18.05
• TPSA: 423.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 42
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2216.17
LogP ≤ 5	18.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158360128?

The IUPAC name of CID 158360128 (CID 158360128) is not available.

What is the SMILES notation for CID 158360128?

The canonical SMILES for CID 158360128 is C.COC(=O)CCCCC(=O)CCC(=O)NCC(=O)CCC(=O)N(C)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(N(C)C(=O)CCC(=O)CNC(=O)CCC(=O)CCCCC(=O)O)c1)CC[C@@H]1Cc3ccccc3N1C2=O.C[Sn](C)C.O.

What is the InChIKey of CID 158360128?

The InChIKey is LCTMKXVRVLYVEF-ORESKSCSSA-N. The full InChI is InChI=1S/C59H61N5O11.C58H59N5O11.CH4.3CH3.H2O.Sn/c1-36-23-48-49(60-32-44-28-41-12-6-9-15-51(41)64(44)59(48)71)31-52(36)74-34-37-24-38(35-75-54-29-39-17-18-42-27-40-11-5-8-14-50(40)63(42)58(70)47(39)30-53(54)72-3)26-43(25-37)62(2)56(68)22-20-46(66)33-61-55(67)21-19-45(65)13-7-10-16-57(69)73-4;1-35-22-47-48(59-31-43-27-40-11-5-8-14-50(40)63(43)58(47)71)30-51(35)73-33-36-23-37(25-42(24-36)61(2)55(67)21-19-45(65)32-60-54(66)20-18-44(64)12-6-9-15-56(68)69)34-74-53-28-38-16-17-41-26-39-10-4-7-13-49(39)62(41)57(70)46(38)29-52(53)72-3;;;;;;/h5-6,8-9,11-12,14-15,23-26,29-32,42,44H,7,10,13,16-22,27-28,33-35H2,1-4H3,(H,61,67);4-5,7-8,10-11,13-14,22-25,28-31,41,43H,6,9,12,15-21,26-27,32-34H2,1-3H3,(H,60,66)(H,68,69);1H4;3*1H3;1H2;/t42-,44+;41-,43+;;;;;;/m11....../s1.

What are the key properties of CID 158360128?

CID 158360128 has a molecular weight of 2216.17 g/mol, XLogP of 18.05, 42 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158360128 is sourced from PubChem (CID 158360128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).