CID 89431171

C39H64BN2O6 — CID 89431171

About CID 89431171

CID 89431171 (PubChem CID 89431171) has the molecular formula C39H64BN2O6 and a molecular weight of 667.76 g/mol.

Molecular Properties

• Compound Name: CID 89431171
• PubChem CID: 89431171
• Molecular Formula: C39H64BN2O6
• Molecular Weight: 667.76 g/mol
• Exact Mass: 667.49
• IUPAC Name: —
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)NC(C)N[B]OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C39H64BN2O6/c1-23(2)25-14-19-39(32(44)41-24(3)42-40-47-11)21-20-37(9)26(31(25)39)12-13-28-36(8)17-16-29(48-30(43)22-34(4,5)33(45)46)35(6,7)27(36)15-18-38(28,37)10/h24-29,31,42H,1,12-22H2,2-11H3,(H,41,44)(H,45,46)/t24?,25-,26+,27-,28+,29-,31+,36-,37+,38+,39-/m0/s1
• InChIKey: BRPMHMBVBMRGAL-CNYWWZHPSA-N
• XLogP: 7.29
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.76
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 89431171?

The IUPAC name of CID 89431171 (CID 89431171) is not available.

What is the SMILES notation for CID 89431171?

The canonical SMILES for CID 89431171 is C=C(C)[C@@H]1CC[C@]2(C(=O)NC(C)N[B]OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of CID 89431171?

The InChIKey is BRPMHMBVBMRGAL-CNYWWZHPSA-N. The full InChI is InChI=1S/C39H64BN2O6/c1-23(2)25-14-19-39(32(44)41-24(3)42-40-47-11)21-20-37(9)26(31(25)39)12-13-28-36(8)17-16-29(48-30(43)22-34(4,5)33(45)46)35(6,7)27(36)15-18-38(28,37)10/h24-29,31,42H,1,12-22H2,2-11H3,(H,41,44)(H,45,46)/t24?,25-,26+,27-,28+,29-,31+,36-,37+,38+,39-/m0/s1.

What are the key properties of CID 89431171?

CID 89431171 has a molecular weight of 667.76 g/mol, XLogP of 7.29, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 89431171 is sourced from PubChem (CID 89431171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).