CID 170516747

C33H70BO8SSi3 — CID 170516747

About CID 170516747

CID 170516747 (PubChem CID 170516747) has the molecular formula C33H70BO8SSi3 and a molecular weight of 724.06 g/mol.

Molecular Properties

• Compound Name: CID 170516747
• PubChem CID: 170516747
• Molecular Formula: C33H70BO8SSi3
• Molecular Weight: 724.06 g/mol
• Exact Mass: 723.43
• IUPAC Name: —
• SMILES: [3H][B]SO[C@H](CC(=O)OC)C[C@H](O[C@@H]1O[C@@H](CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[C@@H](C)CC
• InChI: InChI=1S/C33H70BO8SSi3/c1-19-23(2)25(20-24(40-43-34)21-27(35)36-12)38-30-29(42-46(17,18)33(9,10)11)28(41-45(15,16)32(6,7)8)26(39-30)22-37-44(13,14)31(3,4)5/h23-26,28-30,34H,19-22H2,1-18H3/t23-,24-,25-,26-,28?,29?,30+/m0/s1/i34T
• InChIKey: VAOOOYVUCUWUEE-AEHHAGIDSA-N
• XLogP: 8.75
• TPSA: 81.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.06
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 170516747?

The IUPAC name of CID 170516747 (CID 170516747) is not available.

What is the SMILES notation for CID 170516747?

The canonical SMILES for CID 170516747 is [3H][B]SO[C@H](CC(=O)OC)C[C@H](O[C@@H]1O[C@@H](CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[C@@H](C)CC.

What is the InChIKey of CID 170516747?

The InChIKey is VAOOOYVUCUWUEE-AEHHAGIDSA-N. The full InChI is InChI=1S/C33H70BO8SSi3/c1-19-23(2)25(20-24(40-43-34)21-27(35)36-12)38-30-29(42-46(17,18)33(9,10)11)28(41-45(15,16)32(6,7)8)26(39-30)22-37-44(13,14)31(3,4)5/h23-26,28-30,34H,19-22H2,1-18H3/t23-,24-,25-,26-,28?,29?,30+/m0/s1/i34T.

What are the key properties of CID 170516747?

CID 170516747 has a molecular weight of 724.06 g/mol, XLogP of 8.75, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 170516747 is sourced from PubChem (CID 170516747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).