CID 140924550

C34H40ClN3O6S — CID 140924550

About CID 140924550

CID 140924550 (PubChem CID 140924550) has the molecular formula C34H40ClN3O6S and a molecular weight of 654.23 g/mol.

Molecular Properties

• Compound Name: CID 140924550
• PubChem CID: 140924550
• Molecular Formula: C34H40ClN3O6S
• Molecular Weight: 654.23 g/mol
• Exact Mass: 653.23
• IUPAC Name: —
• SMILES: C[C@@H]1[C@@H](C)C/C=C/[C@]2(CNC(=O)O2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C34H40ClN3O6S/c1-21-5-3-14-34(18-36-32(40)44-34)28-10-7-25(28)17-38-19-33(13-4-6-23-15-26(35)9-11-27(23)33)20-43-30-12-8-24(16-29(30)38)31(39)37-45(41,42)22(21)2/h3,8-9,11-12,14-16,21-22,25,28H,4-7,10,13,17-20H2,1-2H3,(H,36,40)(H,37,39)/b14-3+/t21-,22+,25-,28+,33-,34-/m0/s1
• InChIKey: JAOUEPNPOSGPOW-CCNYNSCVSA-N
• XLogP: 5.36
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.23
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 140924550?

The IUPAC name of CID 140924550 (CID 140924550) is not available.

What is the SMILES notation for CID 140924550?

The canonical SMILES for CID 140924550 is C[C@@H]1[C@@H](C)C/C=C/[C@]2(CNC(=O)O2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of CID 140924550?

The InChIKey is JAOUEPNPOSGPOW-CCNYNSCVSA-N. The full InChI is InChI=1S/C34H40ClN3O6S/c1-21-5-3-14-34(18-36-32(40)44-34)28-10-7-25(28)17-38-19-33(13-4-6-23-15-26(35)9-11-27(23)33)20-43-30-12-8-24(16-29(30)38)31(39)37-45(41,42)22(21)2/h3,8-9,11-12,14-16,21-22,25,28H,4-7,10,13,17-20H2,1-2H3,(H,36,40)(H,37,39)/b14-3+/t21-,22+,25-,28+,33-,34-/m0/s1.

What are the key properties of CID 140924550?

CID 140924550 has a molecular weight of 654.23 g/mol, XLogP of 5.36, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 140924550 is sourced from PubChem (CID 140924550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).