CID 173247542

C29H32N8NaO11S2 — CID 173247542

About CID 173247542

CID 173247542 (PubChem CID 173247542) has the molecular formula C29H32N8NaO11S2 and a molecular weight of 755.74 g/mol.

Molecular Properties

• Compound Name: CID 173247542
• PubChem CID: 173247542
• Molecular Formula: C29H32N8NaO11S2
• Molecular Weight: 755.74 g/mol
• Exact Mass: 755.15
• IUPAC Name: —
• SMILES: CC(C)(C)c1oc(=O)oc1COC(=O)N1CC[C@@H](N2CCC(=CC3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)C(=NO)c5nsc(N)n5)[C@H]4SC3)C2=O)C1.[Na]
• InChI: InChI=1S/C29H32N8O11S2.Na/c1-29(2,3)19-15(47-28(44)48-19)10-46-27(43)35-6-5-14(9-35)36-7-4-12(22(36)39)8-13-11-49-24-17(23(40)37(24)18(13)25(41)42)31-21(38)16(33-45)20-32-26(30)50-34-20;/h8,14,17,24,45H,4-7,9-11H2,1-3H3,(H,31,38)(H,41,42)(H2,30,32,34);/t14-,17-,24-;/m1./s1
• InChIKey: ZTXPPZBMDBLJJX-XWYQTCEBSA-N
• XLogP: 0.07
• TPSA: 264.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.74
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 173247542?

The IUPAC name of CID 173247542 (CID 173247542) is not available.

What is the SMILES notation for CID 173247542?

The canonical SMILES for CID 173247542 is CC(C)(C)c1oc(=O)oc1COC(=O)N1CC[C@@H](N2CCC(=CC3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)C(=NO)c5nsc(N)n5)[C@H]4SC3)C2=O)C1.[Na].

What is the InChIKey of CID 173247542?

The InChIKey is ZTXPPZBMDBLJJX-XWYQTCEBSA-N. The full InChI is InChI=1S/C29H32N8O11S2.Na/c1-29(2,3)19-15(47-28(44)48-19)10-46-27(43)35-6-5-14(9-35)36-7-4-12(22(36)39)8-13-11-49-24-17(23(40)37(24)18(13)25(41)42)31-21(38)16(33-45)20-32-26(30)50-34-20;/h8,14,17,24,45H,4-7,9-11H2,1-3H3,(H,31,38)(H,41,42)(H2,30,32,34);/t14-,17-,24-;/m1./s1.

What are the key properties of CID 173247542?

CID 173247542 has a molecular weight of 755.74 g/mol, XLogP of 0.07, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 173247542 is sourced from PubChem (CID 173247542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).