CID 170516686

C32H68BO8SSi3 — CID 170516686

IUPAC—
SMILES[3H][B]SO[C@H](CC(=O)O)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
InChIInChI=1S/C32H68BO8SSi3/c1-18-22(2)24(19-23(39-42-33)20-26(34)35)37-29-28(41-45(16,17)32(9,10)11)27(40-44(14,15)31(6,7)8)25(38-29)21-36-43(12,13)30(3,4)5/h22-25,27-29,33H,18-21H2,1-17H3,(H,34,35)/t22-,23-,24-,25-,27?,28?,29+/m0/s1/i33T
InChIKeyJGVNHWOYEQSLJV-JAHXVNSUSA-N
MW710.03 g/mol
LogP8.66
Rot. Bonds18

About CID 170516686

CID 170516686 (PubChem CID 170516686) has the molecular formula C32H68BO8SSi3 and a molecular weight of 710.03 g/mol.

Molecular Properties

Compound NameCID 170516686
PubChem CID170516686
Molecular FormulaC32H68BO8SSi3
Molecular Weight710.03 g/mol
Exact Mass709.41
IUPAC Name—
SMILES[3H][B]SO[C@H](CC(=O)O)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
InChIInChI=1S/C32H68BO8SSi3/c1-18-22(2)24(19-23(39-42-33)20-26(34)35)37-29-28(41-45(16,17)32(9,10)11)27(40-44(14,15)31(6,7)8)25(38-29)21-36-43(12,13)30(3,4)5/h22-25,27-29,33H,18-21H2,1-17H3,(H,34,35)/t22-,23-,24-,25-,27?,28?,29+/m0/s1/i33T
InChIKeyJGVNHWOYEQSLJV-JAHXVNSUSA-N
XLogP8.66
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.03
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 170516686?
The IUPAC name of CID 170516686 (CID 170516686) is not available.
What is the SMILES notation for CID 170516686?
The canonical SMILES for CID 170516686 is [3H][B]SO[C@H](CC(=O)O)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 170516686?
The InChIKey is JGVNHWOYEQSLJV-JAHXVNSUSA-N. The full InChI is InChI=1S/C32H68BO8SSi3/c1-18-22(2)24(19-23(39-42-33)20-26(34)35)37-29-28(41-45(16,17)32(9,10)11)27(40-44(14,15)31(6,7)8)25(38-29)21-36-43(12,13)30(3,4)5/h22-25,27-29,33H,18-21H2,1-17H3,(H,34,35)/t22-,23-,24-,25-,27?,28?,29+/m0/s1/i33T.
What are the key properties of CID 170516686?
CID 170516686 has a molecular weight of 710.03 g/mol, XLogP of 8.66, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170516686 is sourced from PubChem (CID 170516686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).