CID 163561805

C44H55AlN6O15S — CID 163561805

About CID 163561805

CID 163561805 (PubChem CID 163561805) has the molecular formula C44H55AlN6O15S and a molecular weight of 967.00 g/mol.

Molecular Properties

• Compound Name: CID 163561805
• PubChem CID: 163561805
• Molecular Formula: C44H55AlN6O15S
• Molecular Weight: 967.00 g/mol
• Exact Mass: 966.33
• IUPAC Name: —
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NNC(=O)CCSCC(=O)NCCN1CCC(C(=O)N[Al])CC1)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1
• InChI: InChI=1S/C44H56N6O15S.Al/c1-21-39-25(50-14-15-62-42(61-3)41(50)65-39)17-30(63-21)64-27-19-44(59,18-24-32(27)38(56)34-33(36(24)54)35(53)23-5-4-6-26(60-2)31(23)37(34)55)43(58)48-47-28(51)9-16-66-20-29(52)46-10-13-49-11-7-22(8-12-49)40(45)57;/h4-6,21-22,25,27,30,39,41-42,59H,7-20H2,1-3H3,(H7,45,46,47,48,51,52,53,54,55,56,57,58);/q;+1/p-1/t21-,25-,27-,30-,39+,41+,42-,44-;/m0./s1
• InChIKey: CJSUDZZOPYBPOU-VSOLAGRQSA-M
• XLogP: -0.55
• TPSA: 273.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.00
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 163561805?

The IUPAC name of CID 163561805 (CID 163561805) is not available.

What is the SMILES notation for CID 163561805?

The canonical SMILES for CID 163561805 is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NNC(=O)CCSCC(=O)NCCN1CCC(C(=O)N[Al])CC1)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1.

What is the InChIKey of CID 163561805?

The InChIKey is CJSUDZZOPYBPOU-VSOLAGRQSA-M. The full InChI is InChI=1S/C44H56N6O15S.Al/c1-21-39-25(50-14-15-62-42(61-3)41(50)65-39)17-30(63-21)64-27-19-44(59,18-24-32(27)38(56)34-33(36(24)54)35(53)23-5-4-6-26(60-2)31(23)37(34)55)43(58)48-47-28(51)9-16-66-20-29(52)46-10-13-49-11-7-22(8-12-49)40(45)57;/h4-6,21-22,25,27,30,39,41-42,59H,7-20H2,1-3H3,(H7,45,46,47,48,51,52,53,54,55,56,57,58);/q;+1/p-1/t21-,25-,27-,30-,39+,41+,42-,44-;/m0./s1.

What are the key properties of CID 163561805?

CID 163561805 has a molecular weight of 967.00 g/mol, XLogP of -0.55, 14 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163561805 is sourced from PubChem (CID 163561805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).