CID 174194852

C83H80BF2N17O18P2S — CID 174194852

About CID 174194852

CID 174194852 (PubChem CID 174194852) has the molecular formula C83H80BF2N17O18P2S and a molecular weight of 1746.48 g/mol.

Molecular Properties

• Compound Name: CID 174194852
• PubChem CID: 174194852
• Molecular Formula: C83H80BF2N17O18P2S
• Molecular Weight: 1746.48 g/mol
• Exact Mass: 1745.51
• IUPAC Name: —
• SMILES: [B][P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(C)ncnc43)[C@H](F)[C@@H]2O[P@](=O)(SCc2ccc(OC(=O)c3ccc(OCCn4nnc5c4-c4ccccc4N(C(=O)CCCCC(=O)Oc4ccc(COC(=O)Nc6nc7ccccc7c7c6nc(COCC)n7CC(C)(C)O)cc4)Cc4ccccc4-5)cc3)cc2)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
• InChI: InChI=1S/C83H80BF2N17O18P2S/c1-5-111-40-62-95-69-71(100(62)42-83(3,4)108)56-16-8-10-18-58(56)94-76(69)96-82(107)113-37-48-22-28-53(29-23-48)116-64(105)21-13-12-20-63(104)99-36-51-14-6-7-15-55(51)68-72(57-17-9-11-19-59(57)99)103(98-97-68)34-35-112-52-32-26-50(27-33-52)81(106)117-54-30-24-49(25-31-54)41-124-123(110)115-39-61-73(65(85)79(119-61)102-46-93-70-75(87)89-44-91-78(70)102)120-122(84,109)114-38-60-74(121-123)66(86)80(118-60)101-45-92-67-47(2)88-43-90-77(67)101/h6-11,14-19,22-33,43-46,60-61,65-66,73-74,79-80,108H,5,12-13,20-21,34-42H2,1-4H3,(H2,87,89,91)(H,94,96,107)/t60-,61-,65-,66-,73-,74-,79-,80-,122-,123-/m1/s1
• InChIKey: IVOJAADPMAHTBU-PQQMTOOUSA-N
• XLogP: 13.35
• TPSA: 414.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 34
• Rotatable Bonds: 25
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1746.48
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 174194852?

The IUPAC name of CID 174194852 (CID 174194852) is not available.

What is the SMILES notation for CID 174194852?

The canonical SMILES for CID 174194852 is [B][P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(C)ncnc43)[C@H](F)[C@@H]2O[P@](=O)(SCc2ccc(OC(=O)c3ccc(OCCn4nnc5c4-c4ccccc4N(C(=O)CCCCC(=O)Oc4ccc(COC(=O)Nc6nc7ccccc7c7c6nc(COCC)n7CC(C)(C)O)cc4)Cc4ccccc4-5)cc3)cc2)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1.

What is the InChIKey of CID 174194852?

The InChIKey is IVOJAADPMAHTBU-PQQMTOOUSA-N. The full InChI is InChI=1S/C83H80BF2N17O18P2S/c1-5-111-40-62-95-69-71(100(62)42-83(3,4)108)56-16-8-10-18-58(56)94-76(69)96-82(107)113-37-48-22-28-53(29-23-48)116-64(105)21-13-12-20-63(104)99-36-51-14-6-7-15-55(51)68-72(57-17-9-11-19-59(57)99)103(98-97-68)34-35-112-52-32-26-50(27-33-52)81(106)117-54-30-24-49(25-31-54)41-124-123(110)115-39-61-73(65(85)79(119-61)102-46-93-70-75(87)89-44-91-78(70)102)120-122(84,109)114-38-60-74(121-123)66(86)80(118-60)101-45-92-67-47(2)88-43-90-77(67)101/h6-11,14-19,22-33,43-46,60-61,65-66,73-74,79-80,108H,5,12-13,20-21,34-42H2,1-4H3,(H2,87,89,91)(H,94,96,107)/t60-,61-,65-,66-,73-,74-,79-,80-,122-,123-/m1/s1.

What are the key properties of CID 174194852?

CID 174194852 has a molecular weight of 1746.48 g/mol, XLogP of 13.35, 25 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174194852 is sourced from PubChem (CID 174194852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).