CID 167610707

C77H132B4N28O20Y4 — CID 167610707

About CID 167610707

CID 167610707 (PubChem CID 167610707) has the molecular formula C77H132B4N28O20Y4 and a molecular weight of 2168.95 g/mol.

Molecular Properties

• Compound Name: CID 167610707
• PubChem CID: 167610707
• Molecular Formula: C77H132B4N28O20Y4
• Molecular Weight: 2168.95 g/mol
• Exact Mass: 2168.68
• IUPAC Name: —
• SMILES: CC(=O)N[C@@H](CCCCNC(=O)CCc1cn(CNC(=O)CCOCC(COCCC(=O)NCn2cc(CCC(=O)NCCCC[C@H](NC(C)=O)C(N)=O)nn2)(COCCC(=O)NCn2cc(CCC(=O)NCCCC[C@H](NC(C)=O)C(N)=O)nn2)COCCC(=O)NCn2cc(CCC(=O)NCCCC[C@H](NC(C)=O)C(N)=O)nn2)nn1)C(N)=O.[B]C.[B]C.[B]C.[B]C.[Y].[Y].[Y].[Y]
• InChI: InChI=1S/C73H120N28O20.4CH3B.4Y/c1-49(102)86-57(69(74)114)13-5-9-29-78-61(106)21-17-53-37-98(94-90-53)45-82-65(110)25-33-118-41-73(42-119-34-26-66(111)83-46-99-38-54(91-95-99)18-22-62(107)79-30-10-6-14-58(70(75)115)87-50(2)103,43-120-35-27-67(112)84-47-100-39-55(92-96-100)19-23-63(108)80-31-11-7-15-59(71(76)116)88-51(3)104)44-121-36-28-68(113)85-48-101-40-56(93-97-101)20-24-64(109)81-32-12-8-16-60(72(77)117)89-52(4)105;4*1-2;;;;/h37-40,57-60H,5-36,41-48H2,1-4H3,(H2,74,114)(H2,75,115)(H2,76,116)(H2,77,117)(H,78,106)(H,79,107)(H,80,108)(H,81,109)(H,82,110)(H,83,111)(H,84,112)(H,85,113)(H,86,102)(H,87,103)(H,88,104)(H,89,105);4*1H3;;;;/t57-,58-,59-,60-;;;;;;;;/m0......../s1
• InChIKey: KIQVGAQIMPKMBC-MMJXEDOXSA-N
• XLogP: -5.30
• TPSA: 681.32 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 32
• Rotatable Bonds: 68
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2168.95
LogP ≤ 5	-5.30
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 167610707?

The IUPAC name of CID 167610707 (CID 167610707) is not available.

What is the SMILES notation for CID 167610707?

The canonical SMILES for CID 167610707 is CC(=O)N[C@@H](CCCCNC(=O)CCc1cn(CNC(=O)CCOCC(COCCC(=O)NCn2cc(CCC(=O)NCCCC[C@H](NC(C)=O)C(N)=O)nn2)(COCCC(=O)NCn2cc(CCC(=O)NCCCC[C@H](NC(C)=O)C(N)=O)nn2)COCCC(=O)NCn2cc(CCC(=O)NCCCC[C@H](NC(C)=O)C(N)=O)nn2)nn1)C(N)=O.[B]C.[B]C.[B]C.[B]C.[Y].[Y].[Y].[Y].

What is the InChIKey of CID 167610707?

The InChIKey is KIQVGAQIMPKMBC-MMJXEDOXSA-N. The full InChI is InChI=1S/C73H120N28O20.4CH3B.4Y/c1-49(102)86-57(69(74)114)13-5-9-29-78-61(106)21-17-53-37-98(94-90-53)45-82-65(110)25-33-118-41-73(42-119-34-26-66(111)83-46-99-38-54(91-95-99)18-22-62(107)79-30-10-6-14-58(70(75)115)87-50(2)103,43-120-35-27-67(112)84-47-100-39-55(92-96-100)19-23-63(108)80-31-11-7-15-59(71(76)116)88-51(3)104)44-121-36-28-68(113)85-48-101-40-56(93-97-101)20-24-64(109)81-32-12-8-16-60(72(77)117)89-52(4)105;4*1-2;;;;/h37-40,57-60H,5-36,41-48H2,1-4H3,(H2,74,114)(H2,75,115)(H2,76,116)(H2,77,117)(H,78,106)(H,79,107)(H,80,108)(H,81,109)(H,82,110)(H,83,111)(H,84,112)(H,85,113)(H,86,102)(H,87,103)(H,88,104)(H,89,105);4*1H3;;;;/t57-,58-,59-,60-;;;;;;;;/m0......../s1.

What are the key properties of CID 167610707?

CID 167610707 has a molecular weight of 2168.95 g/mol, XLogP of -5.30, 68 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167610707 is sourced from PubChem (CID 167610707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).