CID 174149643

C33H69BO8SSi3 — CID 174149643

IUPAC—
SMILES[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
InChIInChI=1S/C33H69BO8SSi3/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/h23-26,28-30H,19-22H2,1-18H3/t23-,24-,25-,26-,28?,29?,30+/m0/s1
InChIKeyOEWYTQKFCFGHCN-ISGLYJRKSA-N
MW721.04 g/mol
LogP9.02
Rot. Bonds17

About CID 174149643

CID 174149643 (PubChem CID 174149643) has the molecular formula C33H69BO8SSi3 and a molecular weight of 721.04 g/mol.

Molecular Properties

Compound NameCID 174149643
PubChem CID174149643
Molecular FormulaC33H69BO8SSi3
Molecular Weight721.04 g/mol
Exact Mass720.41
IUPAC Name—
SMILES[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
InChIInChI=1S/C33H69BO8SSi3/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/h23-26,28-30H,19-22H2,1-18H3/t23-,24-,25-,26-,28?,29?,30+/m0/s1
InChIKeyOEWYTQKFCFGHCN-ISGLYJRKSA-N
XLogP9.02
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.04
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 174149643?
The IUPAC name of CID 174149643 (CID 174149643) is not available.
What is the SMILES notation for CID 174149643?
The canonical SMILES for CID 174149643 is [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 174149643?
The InChIKey is OEWYTQKFCFGHCN-ISGLYJRKSA-N. The full InChI is InChI=1S/C33H69BO8SSi3/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/h23-26,28-30H,19-22H2,1-18H3/t23-,24-,25-,26-,28?,29?,30+/m0/s1.
What are the key properties of CID 174149643?
CID 174149643 has a molecular weight of 721.04 g/mol, XLogP of 9.02, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174149643 is sourced from PubChem (CID 174149643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).