CID 11527490

C26H41BN5O11P — CID 11527490

About CID 11527490

CID 11527490 (PubChem CID 11527490) has the molecular formula C26H41BN5O11P and a molecular weight of 641.42 g/mol.

Molecular Properties

• Compound Name: CID 11527490
• PubChem CID: 11527490
• Molecular Formula: C26H41BN5O11P
• Molecular Weight: 641.42 g/mol
• Exact Mass: 641.26
• IUPAC Name: —
• SMILES: CCN(CC)CC.[B]P(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
• InChI: InChI=1S/C20H26BN4O11P.C6H15N/c1-9-5-24(19(30)22-17(9)28)15-3-11(27)14(35-15)8-33-37(21,32)36-12-4-16(34-13(12)7-26)25-6-10(2)18(29)23-20(25)31;1-4-7(5-2)6-3/h5-6,11-16,26-27H,3-4,7-8H2,1-2H3,(H,22,28,30)(H,23,29,31);4-6H2,1-3H3/t11-,12-,13+,14+,15+,16+,37?;/m0./s1
• InChIKey: ZETSLTJPYKPSID-ILEBAZCRSA-N
• XLogP: -0.34
• TPSA: 207.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.42
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 11527490?

The IUPAC name of CID 11527490 (CID 11527490) is not available.

What is the SMILES notation for CID 11527490?

The canonical SMILES for CID 11527490 is CCN(CC)CC.[B]P(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO.

What is the InChIKey of CID 11527490?

The InChIKey is ZETSLTJPYKPSID-ILEBAZCRSA-N. The full InChI is InChI=1S/C20H26BN4O11P.C6H15N/c1-9-5-24(19(30)22-17(9)28)15-3-11(27)14(35-15)8-33-37(21,32)36-12-4-16(34-13(12)7-26)25-6-10(2)18(29)23-20(25)31;1-4-7(5-2)6-3/h5-6,11-16,26-27H,3-4,7-8H2,1-2H3,(H,22,28,30)(H,23,29,31);4-6H2,1-3H3/t11-,12-,13+,14+,15+,16+,37?;/m0./s1.

What are the key properties of CID 11527490?

CID 11527490 has a molecular weight of 641.42 g/mol, XLogP of -0.34, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 11527490 is sourced from PubChem (CID 11527490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).