CID 158694996

C56H104N18O47 — CID 158694996

About CID 158694996

CID 158694996 (PubChem CID 158694996) has the molecular formula C56H104N18O47 and a molecular weight of 1781.53 g/mol.

Molecular Properties

• Compound Name: CID 158694996
• PubChem CID: 158694996
• Molecular Formula: C56H104N18O47
• Molecular Weight: 1781.53 g/mol
• Exact Mass: 1780.63
• IUPAC Name: —
• SMILES: CNCCCCCCN(C)C(=O)C1O[C@@H](OC)[C@@H](O)[C@@H](O)[C@@H]1OC.CO[C@@H]1OC(C(=O)NCCOCCO)[C@@H](OC)[C@H](O)[C@@H]1O.CO[C@@H]1OC(C(=O)OCc2ccc(O)cc2)[C@@H](OC)[C@H](O)[C@@H]1O.CO[C@@H]1OC(C(=O)OCc2ccco2)[C@@H](OC)[C@H](O)[C@@H]1O.N/N=N/N=N/N=N/N.OOOOOO.OOOOOOOOOOO.[H]/N=N/N=N/N=N/N
• InChI: InChI=1S/C16H32N2O6.C15H20O8.C13H18O8.C12H23NO8.H4N8.H3N7.H2O11.H2O6/c1-17-9-7-5-6-8-10-18(2)15(21)14-13(22-3)11(19)12(20)16(23-4)24-14;1-20-12-10(17)11(18)15(21-2)23-13(12)14(19)22-7-8-3-5-9(16)6-4-8;1-17-10-8(14)9(15)13(18-2)21-11(10)12(16)20-6-7-4-3-5-19-7;1-18-9-7(15)8(16)12(19-2)21-10(9)11(17)13-3-5-20-6-4-14;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;1-3-5-7-9-11-10-8-6-4-2;1-3-5-6-4-2/h11-14,16-17,19-20H,5-10H2,1-4H3;3-6,10-13,15-18H,7H2,1-2H3;3-5,8-11,13-15H,6H2,1-2H3;7-10,12,14-16H,3-6H2,1-2H3,(H,13,17);(H2,1,4,5,8)(H2,2,3,6,7);(H3,1,2,5,6);1-2H;1-2H/t11-,12+,13+,14?,16-;10-,11+,12+,13?,15-;8-,9+,10+,11?,13-;7-,8+,9+,10?,12-;;;;/m1111..../s1
• InChIKey: IGUZXNZQPWHHEZ-GOIVCTAESA-N
• XLogP: -4.78
• TPSA: 888.25 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 52
• Rotatable Bonds: 43
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1781.53
LogP ≤ 5	-4.78
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158694996?

The IUPAC name of CID 158694996 (CID 158694996) is not available.

What is the SMILES notation for CID 158694996?

The canonical SMILES for CID 158694996 is CNCCCCCCN(C)C(=O)C1O[C@@H](OC)[C@@H](O)[C@@H](O)[C@@H]1OC.CO[C@@H]1OC(C(=O)NCCOCCO)[C@@H](OC)[C@H](O)[C@@H]1O.CO[C@@H]1OC(C(=O)OCc2ccc(O)cc2)[C@@H](OC)[C@H](O)[C@@H]1O.CO[C@@H]1OC(C(=O)OCc2ccco2)[C@@H](OC)[C@H](O)[C@@H]1O.N/N=N/N=N/N=N/N.OOOOOO.OOOOOOOOOOO.[H]/N=N/N=N/N=N/N.

What is the InChIKey of CID 158694996?

The InChIKey is IGUZXNZQPWHHEZ-GOIVCTAESA-N. The full InChI is InChI=1S/C16H32N2O6.C15H20O8.C13H18O8.C12H23NO8.H4N8.H3N7.H2O11.H2O6/c1-17-9-7-5-6-8-10-18(2)15(21)14-13(22-3)11(19)12(20)16(23-4)24-14;1-20-12-10(17)11(18)15(21-2)23-13(12)14(19)22-7-8-3-5-9(16)6-4-8;1-17-10-8(14)9(15)13(18-2)21-11(10)12(16)20-6-7-4-3-5-19-7;1-18-9-7(15)8(16)12(19-2)21-10(9)11(17)13-3-5-20-6-4-14;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;1-3-5-7-9-11-10-8-6-4-2;1-3-5-6-4-2/h11-14,16-17,19-20H,5-10H2,1-4H3;3-6,10-13,15-18H,7H2,1-2H3;3-5,8-11,13-15H,6H2,1-2H3;7-10,12,14-16H,3-6H2,1-2H3,(H,13,17);(H2,1,4,5,8)(H2,2,3,6,7);(H3,1,2,5,6);1-2H;1-2H/t11-,12+,13+,14?,16-;10-,11+,12+,13?,15-;8-,9+,10+,11?,13-;7-,8+,9+,10?,12-;;;;/m1111..../s1.

What are the key properties of CID 158694996?

CID 158694996 has a molecular weight of 1781.53 g/mol, XLogP of -4.78, 43 rotatable bonds, 20 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158694996 is sourced from PubChem (CID 158694996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).