US11130769, Ex. No. 231

C35H42ClN3O7S — CID 146600005

About US11130769, Ex. No. 231

US11130769, Ex. No. 231 (PubChem CID 146600005) has the molecular formula C35H42ClN3O7S and a molecular weight of 684.26 g/mol.

Molecular Properties

• Compound Name: US11130769, Ex. No. 231
• PubChem CID: 146600005
• Molecular Formula: C35H42ClN3O7S
• Molecular Weight: 684.26 g/mol
• Exact Mass: 683.24
• IUPAC Name: —
• SMILES: CN(C)C(=O)O[C@H]1/C=C/COC2(CCC2)C(=O)NS(=O)(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C35H42ClN3O7S/c1-38(2)33(41)46-30-7-4-17-45-35(15-5-16-35)32(40)37-47(42,43)26-10-13-31-29(19-26)39(20-24-8-11-27(24)30)21-34(22-44-31)14-3-6-23-18-25(36)9-12-28(23)34/h4,7,9-10,12-13,18-19,24,27,30H,3,5-6,8,11,14-17,20-22H2,1-2H3,(H,37,40)/b7-4+/t24-,27+,30-,34-/m0/s1
• InChIKey: OGGYDNVYFQXMAV-DEIXBECWSA-N
• XLogP: 5.22
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.26
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of US11130769, Ex. No. 231?

The IUPAC name of US11130769, Ex. No. 231 (CID 146600005) is not available.

What is the SMILES notation for US11130769, Ex. No. 231?

The canonical SMILES for US11130769, Ex. No. 231 is CN(C)C(=O)O[C@H]1/C=C/COC2(CCC2)C(=O)NS(=O)(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of US11130769, Ex. No. 231?

The InChIKey is OGGYDNVYFQXMAV-DEIXBECWSA-N. The full InChI is InChI=1S/C35H42ClN3O7S/c1-38(2)33(41)46-30-7-4-17-45-35(15-5-16-35)32(40)37-47(42,43)26-10-13-31-29(19-26)39(20-24-8-11-27(24)30)21-34(22-44-31)14-3-6-23-18-25(36)9-12-28(23)34/h4,7,9-10,12-13,18-19,24,27,30H,3,5-6,8,11,14-17,20-22H2,1-2H3,(H,37,40)/b7-4+/t24-,27+,30-,34-/m0/s1.

What are the key properties of US11130769, Ex. No. 231?

US11130769, Ex. No. 231 has a molecular weight of 684.26 g/mol, XLogP of 5.22, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for US11130769, Ex. No. 231 is sourced from PubChem (CID 146600005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).