CID 59973460

C29H40ClN3O8S2Si — CID 59973460

About CID 59973460

CID 59973460 (PubChem CID 59973460) has the molecular formula C29H40ClN3O8S2Si and a molecular weight of 686.33 g/mol.

Molecular Properties

• Compound Name: CID 59973460
• PubChem CID: 59973460
• Molecular Formula: C29H40ClN3O8S2Si
• Molecular Weight: 686.33 g/mol
• Exact Mass: 685.17
• IUPAC Name: —
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCl)C(C)(C)S(C)(=O)=[Si])S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H40ClN3O8S2Si/c1-19(2)16-33(43(38,39)21-11-12-24-25(14-21)41-18-40-24)17-23(34)22(13-20-9-7-6-8-10-20)31-28(36)27(32-26(35)15-30)29(3,4)42(5,37)44/h6-12,14,19,22-23,27,34H,13,15-18H2,1-5H3,(H,31,36)(H,32,35)/t22-,23+,27+,42?/m0/s1
• InChIKey: VZGPOEIRGQLQTI-USASTIKJSA-N
• XLogP: 1.65
• TPSA: 151.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.33
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 59973460?

The IUPAC name of CID 59973460 (CID 59973460) is not available.

What is the SMILES notation for CID 59973460?

The canonical SMILES for CID 59973460 is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCl)C(C)(C)S(C)(=O)=[Si])S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of CID 59973460?

The InChIKey is VZGPOEIRGQLQTI-USASTIKJSA-N. The full InChI is InChI=1S/C29H40ClN3O8S2Si/c1-19(2)16-33(43(38,39)21-11-12-24-25(14-21)41-18-40-24)17-23(34)22(13-20-9-7-6-8-10-20)31-28(36)27(32-26(35)15-30)29(3,4)42(5,37)44/h6-12,14,19,22-23,27,34H,13,15-18H2,1-5H3,(H,31,36)(H,32,35)/t22-,23+,27+,42?/m0/s1.

What are the key properties of CID 59973460?

CID 59973460 has a molecular weight of 686.33 g/mol, XLogP of 1.65, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 59973460 is sourced from PubChem (CID 59973460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).