CID 159631595

C84H136B4N24O30 — CID 159631595

About CID 159631595

CID 159631595 (PubChem CID 159631595) has the molecular formula C84H136B4N24O30 and a molecular weight of 2005.40 g/mol.

Molecular Properties

• Compound Name: CID 159631595
• PubChem CID: 159631595
• Molecular Formula: C84H136B4N24O30
• Molecular Weight: 2005.40 g/mol
• Exact Mass: 2005.02
• IUPAC Name: —
• SMILES: CC1(C)O[C@H]2OC(CO)(CO)[C@@H](N=[N+]=[N-])[C@H]2O1.CCC1(CC)OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1N=[N+]=[N-].CCC1(CC)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1N=[N+]=[N-].CCC1(CC)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1N=[N+]=[N-].CCC1(CC)O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O.[B][C@@H]1OC(CC)(CC)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O.[B][C@@H]1O[C@@]2(CC)CO[C@@H]1[C@@H]2N=[N+]=[N-].[B][C@@H]1O[C@@]2(CC)CO[C@@H]1[C@@H]2N=[N+]=[N-].[B][C@@H]1O[C@@]2(CO)CO[C@@H]1[C@@H]2N=[N+]=[N-]
• InChI: InChI=1S/C12H19N3O5.2C11H19N3O3.C11H20O4.C10H16BN3O3.C9H15N3O5.2C7H10BN3O2.C6H8BN3O3/c1-5-12(6-2)10(14-15-13)9(18-7(3)16)11(20-12)19-8(4)17;2*1-5-11(6-2)8(13-14-12)7-9(17-11)16-10(3,4)15-7;1-5-11(6-2)8(12)7-9(15-11)14-10(3,4)13-7;1-4-10(5-2)8(13-14-12)7(9(11)17-10)16-6(3)15;1-8(2)15-5-6(11-12-10)9(3-13,4-14)17-7(5)16-8;2*1-2-7-3-12-4(6(8)13-7)5(7)10-11-9;7-5-3-4(9-10-8)6(1-11,13-5)2-12-3/h9-11H,5-6H2,1-4H3;2*7-9H,5-6H2,1-4H3;7-9,12H,5-6H2,1-4H3;7-9H,4-5H2,1-3H3;5-7,13-14H,3-4H2,1-2H3;2*4-6H,2-3H2,1H3;3-5,11H,1-2H2/t9-,10+,11?;2*7-,8+,9+;7-,8-,9+;7-,8+,9-;5-,6+,7+;2*4-,5+,6-,7+;3-,4+,5-,6+/m111111111/s1
• InChIKey: RKXMRUGVPTUVIG-UWHQBOINSA-N
• XLogP: 11.33
• TPSA: 734.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 38
• Rotatable Bonds: 26
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2005.40
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159631595?

The IUPAC name of CID 159631595 (CID 159631595) is not available.

What is the SMILES notation for CID 159631595?

The canonical SMILES for CID 159631595 is CC1(C)O[C@H]2OC(CO)(CO)[C@@H](N=[N+]=[N-])[C@H]2O1.CCC1(CC)OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1N=[N+]=[N-].CCC1(CC)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1N=[N+]=[N-].CCC1(CC)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1N=[N+]=[N-].CCC1(CC)O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O.[B][C@@H]1OC(CC)(CC)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O.[B][C@@H]1O[C@@]2(CC)CO[C@@H]1[C@@H]2N=[N+]=[N-].[B][C@@H]1O[C@@]2(CC)CO[C@@H]1[C@@H]2N=[N+]=[N-].[B][C@@H]1O[C@@]2(CO)CO[C@@H]1[C@@H]2N=[N+]=[N-].

What is the InChIKey of CID 159631595?

The InChIKey is RKXMRUGVPTUVIG-UWHQBOINSA-N. The full InChI is InChI=1S/C12H19N3O5.2C11H19N3O3.C11H20O4.C10H16BN3O3.C9H15N3O5.2C7H10BN3O2.C6H8BN3O3/c1-5-12(6-2)10(14-15-13)9(18-7(3)16)11(20-12)19-8(4)17;2*1-5-11(6-2)8(13-14-12)7-9(17-11)16-10(3,4)15-7;1-5-11(6-2)8(12)7-9(15-11)14-10(3,4)13-7;1-4-10(5-2)8(13-14-12)7(9(11)17-10)16-6(3)15;1-8(2)15-5-6(11-12-10)9(3-13,4-14)17-7(5)16-8;2*1-2-7-3-12-4(6(8)13-7)5(7)10-11-9;7-5-3-4(9-10-8)6(1-11,13-5)2-12-3/h9-11H,5-6H2,1-4H3;2*7-9H,5-6H2,1-4H3;7-9,12H,5-6H2,1-4H3;7-9H,4-5H2,1-3H3;5-7,13-14H,3-4H2,1-2H3;2*4-6H,2-3H2,1H3;3-5,11H,1-2H2/t9-,10+,11?;2*7-,8+,9+;7-,8-,9+;7-,8+,9-;5-,6+,7+;2*4-,5+,6-,7+;3-,4+,5-,6+/m111111111/s1.

What are the key properties of CID 159631595?

CID 159631595 has a molecular weight of 2005.40 g/mol, XLogP of 11.33, 26 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159631595 is sourced from PubChem (CID 159631595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).