CID 157129071

C39H65BIN7O6S3 — CID 157129071

About CID 157129071

CID 157129071 (PubChem CID 157129071) has the molecular formula C39H65BIN7O6S3 and a molecular weight of 961.91 g/mol.

Molecular Properties

• Compound Name: CID 157129071
• PubChem CID: 157129071
• Molecular Formula: C39H65BIN7O6S3
• Molecular Weight: 961.91 g/mol
• Exact Mass: 961.33
• IUPAC Name: —
• SMILES: CC(C)c1nc(CN(C)C(=O)C[C@H](C(=O)C[C@@H](C)CC[C@H](C)NC(=O)OCc2cncs2)C(C)C)cs1.C[C@H](N)CC[C@H](C)NC(=O)OCc1cncs1.I.[B]C
• InChI: InChI=1S/C27H42N4O4S2.C11H19N3O2S.CH3B.HI/c1-17(2)23(11-25(33)31(7)13-21-15-36-26(30-21)18(3)4)24(32)10-19(5)8-9-20(6)29-27(34)35-14-22-12-28-16-37-22;1-8(12)3-4-9(2)14-11(15)16-6-10-5-13-7-17-10;1-2;/h12,15-20,23H,8-11,13-14H2,1-7H3,(H,29,34);5,7-9H,3-4,6,12H2,1-2H3,(H,14,15);1H3;1H/t19-,20-,23-;8-,9-;;/m00../s1
• InChIKey: KWLZEDYLJKUTBS-XEFCHVSDSA-N
• XLogP: 8.74
• TPSA: 178.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.91
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 157129071?

The IUPAC name of CID 157129071 (CID 157129071) is not available.

What is the SMILES notation for CID 157129071?

The canonical SMILES for CID 157129071 is CC(C)c1nc(CN(C)C(=O)C[C@H](C(=O)C[C@@H](C)CC[C@H](C)NC(=O)OCc2cncs2)C(C)C)cs1.C[C@H](N)CC[C@H](C)NC(=O)OCc1cncs1.I.[B]C.

What is the InChIKey of CID 157129071?

The InChIKey is KWLZEDYLJKUTBS-XEFCHVSDSA-N. The full InChI is InChI=1S/C27H42N4O4S2.C11H19N3O2S.CH3B.HI/c1-17(2)23(11-25(33)31(7)13-21-15-36-26(30-21)18(3)4)24(32)10-19(5)8-9-20(6)29-27(34)35-14-22-12-28-16-37-22;1-8(12)3-4-9(2)14-11(15)16-6-10-5-13-7-17-10;1-2;/h12,15-20,23H,8-11,13-14H2,1-7H3,(H,29,34);5,7-9H,3-4,6,12H2,1-2H3,(H,14,15);1H3;1H/t19-,20-,23-;8-,9-;;/m00../s1.

What are the key properties of CID 157129071?

CID 157129071 has a molecular weight of 961.91 g/mol, XLogP of 8.74, 21 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157129071 is sourced from PubChem (CID 157129071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).