CID 158163807

C72H89F6N21O10 — CID 158163807

About CID 158163807

CID 158163807 (PubChem CID 158163807) has the molecular formula C72H89F6N21O10 and a molecular weight of 1525.64 g/mol.

Molecular Properties

• Compound Name: CID 158163807
• PubChem CID: 158163807
• Molecular Formula: C72H89F6N21O10
• Molecular Weight: 1525.64 g/mol
• Exact Mass: 1524.72
• IUPAC Name: —
• SMILES: Nc1cn(C2CCC(CO)CC2)nc1C(F)F.O=C(Nc1cn(C2CCC(CO)CC2)nc1C(F)F)c1cnn2ccc(N3C[C@H]4CC[C@@H](C3)O4)nc12.O=C(O)c1cnn2ccc(N3C[C@H]4CC[C@@H](C3)O4)nc12.O=CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5C[C@H]6CC[C@@H](C5)O6)nc34)c(C(F)F)n2)CC1.[2H][3H]
• InChI: InChI=1S/C24H29F2N7O3.C24H27F2N7O3.C13H14N4O3.C11H17F2N3O.H2/c2*25-22(26)21-19(12-33(30-21)15-3-1-14(13-34)2-4-15)28-24(35)18-9-27-32-8-7-20(29-23(18)32)31-10-16-5-6-17(11-31)36-16;18-13(19)10-5-14-17-4-3-11(15-12(10)17)16-6-8-1-2-9(7-16)20-8;12-11(13)10-9(14)5-16(15-10)8-3-1-7(6-17)2-4-8;/h7-9,12,14-17,22,34H,1-6,10-11,13H2,(H,28,35);7-9,12-17,22H,1-6,10-11H2,(H,28,35);3-5,8-9H,1-2,6-7H2,(H,18,19);5,7-8,11,17H,1-4,6,14H2;1H/t2*14?,15?,16-,17+;8-,9+;;/i;;;;1+2D
• InChIKey: FWPDNTDECJINGE-WZUOYICHSA-N
• XLogP: 9.79
• TPSA: 360.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1525.64
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158163807?

The IUPAC name of CID 158163807 (CID 158163807) is not available.

What is the SMILES notation for CID 158163807?

The canonical SMILES for CID 158163807 is Nc1cn(C2CCC(CO)CC2)nc1C(F)F.O=C(Nc1cn(C2CCC(CO)CC2)nc1C(F)F)c1cnn2ccc(N3C[C@H]4CC[C@@H](C3)O4)nc12.O=C(O)c1cnn2ccc(N3C[C@H]4CC[C@@H](C3)O4)nc12.O=CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5C[C@H]6CC[C@@H](C5)O6)nc34)c(C(F)F)n2)CC1.[2H][3H].

What is the InChIKey of CID 158163807?

The InChIKey is FWPDNTDECJINGE-WZUOYICHSA-N. The full InChI is InChI=1S/C24H29F2N7O3.C24H27F2N7O3.C13H14N4O3.C11H17F2N3O.H2/c2*25-22(26)21-19(12-33(30-21)15-3-1-14(13-34)2-4-15)28-24(35)18-9-27-32-8-7-20(29-23(18)32)31-10-16-5-6-17(11-31)36-16;18-13(19)10-5-14-17-4-3-11(15-12(10)17)16-6-8-1-2-9(7-16)20-8;12-11(13)10-9(14)5-16(15-10)8-3-1-7(6-17)2-4-8;/h7-9,12,14-17,22,34H,1-6,10-11,13H2,(H,28,35);7-9,12-17,22H,1-6,10-11H2,(H,28,35);3-5,8-9H,1-2,6-7H2,(H,18,19);5,7-8,11,17H,1-4,6,14H2;1H/t2*14?,15?,16-,17+;8-,9+;;/i;;;;1+2D.

What are the key properties of CID 158163807?

CID 158163807 has a molecular weight of 1525.64 g/mol, XLogP of 9.79, 17 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158163807 is sourced from PubChem (CID 158163807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).