CID 159290697

C117H198N8O48 — CID 159290697

About CID 159290697

CID 159290697 (PubChem CID 159290697) has the molecular formula C117H198N8O48 and a molecular weight of 2487.90 g/mol.

Molecular Properties

• Compound Name: CID 159290697
• PubChem CID: 159290697
• Molecular Formula: C117H198N8O48
• Molecular Weight: 2487.90 g/mol
• Exact Mass: 2486.35
• IUPAC Name: —
• SMILES: CC(C)COC(=O)CCC(CCC(=O)OCC(C)C)(CCC(=O)OCC(C)C)NC(=O)CCC(CCC(=O)NC(CCC(=O)OCC(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)[N+](=O)[O-].O=C(O)CCC(CCC(=O)O)(CCC(=O)O)NC(=O)CCC(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)[N+](=O)[O-].O=CO.[2H][2H].[H][2H]
• InChI: InChI=1S/C76H132N4O23.C40H60N4O23.CH2O2.2H2/c1-52(2)48-95-59(84)27-36-73(37-28-60(85)96-49-53(3)4,38-29-61(86)97-50-54(5)6)77-56(81)24-45-76(80(93)94,46-25-57(82)78-74(39-30-62(87)98-51-55(7)8,40-31-63(88)99-68(9,10)11)41-32-64(89)100-69(12,13)14)47-26-58(83)79-75(42-33-65(90)101-70(15,16)17,43-34-66(91)102-71(18,19)20)44-35-67(92)103-72(21,22)23;45-25(41-37(13-4-28(48)49,14-5-29(50)51)15-6-30(52)53)1-22-40(44(66)67,23-2-26(46)42-38(16-7-31(54)55,17-8-32(56)57)18-9-33(58)59)24-3-27(47)43-39(19-10-34(60)61,20-11-35(62)63)21-12-36(64)65;2-1-3;;/h52-55H,24-51H2,1-23H3,(H,77,81)(H,78,82)(H,79,83);1-24H2,(H,41,45)(H,42,46)(H,43,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65);1H,(H,2,3);2*1H/i;;;1+1D;1+1
• InChIKey: LABRYEWASQCVAC-KSPXNZALSA-N
• XLogP: 14.32
• TPSA: 870.58 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 38
• Rotatable Bonds: 88
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2487.90
LogP ≤ 5	14.32
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159290697?

The IUPAC name of CID 159290697 (CID 159290697) is not available.

What is the SMILES notation for CID 159290697?

The canonical SMILES for CID 159290697 is CC(C)COC(=O)CCC(CCC(=O)OCC(C)C)(CCC(=O)OCC(C)C)NC(=O)CCC(CCC(=O)NC(CCC(=O)OCC(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)[N+](=O)[O-].O=C(O)CCC(CCC(=O)O)(CCC(=O)O)NC(=O)CCC(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)[N+](=O)[O-].O=CO.[2H][2H].[H][2H].

What is the InChIKey of CID 159290697?

The InChIKey is LABRYEWASQCVAC-KSPXNZALSA-N. The full InChI is InChI=1S/C76H132N4O23.C40H60N4O23.CH2O2.2H2/c1-52(2)48-95-59(84)27-36-73(37-28-60(85)96-49-53(3)4,38-29-61(86)97-50-54(5)6)77-56(81)24-45-76(80(93)94,46-25-57(82)78-74(39-30-62(87)98-51-55(7)8,40-31-63(88)99-68(9,10)11)41-32-64(89)100-69(12,13)14)47-26-58(83)79-75(42-33-65(90)101-70(15,16)17,43-34-66(91)102-71(18,19)20)44-35-67(92)103-72(21,22)23;45-25(41-37(13-4-28(48)49,14-5-29(50)51)15-6-30(52)53)1-22-40(44(66)67,23-2-26(46)42-38(16-7-31(54)55,17-8-32(56)57)18-9-33(58)59)24-3-27(47)43-39(19-10-34(60)61,20-11-35(62)63)21-12-36(64)65;2-1-3;;/h52-55H,24-51H2,1-23H3,(H,77,81)(H,78,82)(H,79,83);1-24H2,(H,41,45)(H,42,46)(H,43,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65);1H,(H,2,3);2*1H/i;;;1+1D;1+1.

What are the key properties of CID 159290697?

CID 159290697 has a molecular weight of 2487.90 g/mol, XLogP of 14.32, 88 rotatable bonds, 16 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159290697 is sourced from PubChem (CID 159290697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).