CID 162867477

C57H84N2O12S2 — CID 162867477

About CID 162867477

CID 162867477 (PubChem CID 162867477) has the molecular formula C57H84N2O12S2 and a molecular weight of 1053.43 g/mol.

Molecular Properties

• Compound Name: CID 162867477
• PubChem CID: 162867477
• Molecular Formula: C57H84N2O12S2
• Molecular Weight: 1053.43 g/mol
• Exact Mass: 1052.55
• IUPAC Name: —
• SMILES: COc1cc(C[C@H]2[C@H](O)C[C@@H](OCO)CCc3cc(O[C@@H]4CC[C@H]5CNC6(CC#C[C@]7(C[C@@H](C)CC[C@H]7CC[C@H](O)[C@H]7CNC(=O)C7)[C@H]5C4)CCCCC6)c(O)cc3[C@H](CCO)SSC[C@@H]2O)cc(OC)c1O
• InChI: InChI=1S/C57H84N2O12S2/c1-35-8-11-40(12-15-46(62)39-26-54(66)58-31-39)57(30-35)20-7-19-56(17-5-4-6-18-56)59-32-38-10-14-42(27-45(38)57)71-50-25-37-9-13-41(70-34-61)28-47(63)44(22-36-23-51(68-2)55(67)52(24-36)69-3)49(65)33-72-73-53(16-21-60)43(37)29-48(50)64/h23-25,29,35,38-42,44-47,49,53,59-65,67H,4-6,8-19,21-22,26-28,30-34H2,1-3H3,(H,58,66)/t35-,38-,39+,40-,41-,42+,44-,45-,46-,47+,49-,53-,57+/m0/s1
• InChIKey: CQNJPAFGJOSWBA-YBQVWFIESA-N
• XLogP: 7.74
• TPSA: 219.66 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1053.43
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 162867477?

The IUPAC name of CID 162867477 (CID 162867477) is not available.

What is the SMILES notation for CID 162867477?

The canonical SMILES for CID 162867477 is COc1cc(C[C@H]2[C@H](O)C[C@@H](OCO)CCc3cc(O[C@@H]4CC[C@H]5CNC6(CC#C[C@]7(C[C@@H](C)CC[C@H]7CC[C@H](O)[C@H]7CNC(=O)C7)[C@H]5C4)CCCCC6)c(O)cc3[C@H](CCO)SSC[C@@H]2O)cc(OC)c1O.

What is the InChIKey of CID 162867477?

The InChIKey is CQNJPAFGJOSWBA-YBQVWFIESA-N. The full InChI is InChI=1S/C57H84N2O12S2/c1-35-8-11-40(12-15-46(62)39-26-54(66)58-31-39)57(30-35)20-7-19-56(17-5-4-6-18-56)59-32-38-10-14-42(27-45(38)57)71-50-25-37-9-13-41(70-34-61)28-47(63)44(22-36-23-51(68-2)55(67)52(24-36)69-3)49(65)33-72-73-53(16-21-60)43(37)29-48(50)64/h23-25,29,35,38-42,44-47,49,53,59-65,67H,4-6,8-19,21-22,26-28,30-34H2,1-3H3,(H,58,66)/t35-,38-,39+,40-,41-,42+,44-,45-,46-,47+,49-,53-,57+/m0/s1.

What are the key properties of CID 162867477?

CID 162867477 has a molecular weight of 1053.43 g/mol, XLogP of 7.74, 14 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162867477 is sourced from PubChem (CID 162867477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).