CID 42620053

C52H89O14Si4 — CID 42620053

About CID 42620053

CID 42620053 (PubChem CID 42620053) has the molecular formula C52H89O14Si4 and a molecular weight of 1050.61 g/mol.

Molecular Properties

• Compound Name: CID 42620053
• PubChem CID: 42620053
• Molecular Formula: C52H89O14Si4
• Molecular Weight: 1050.61 g/mol
• Exact Mass: 1049.53
• IUPAC Name: —
• SMILES: COC(=O)O[C@@]12COC1C[C@H](O[Si](OC)(C(C)C)C(C)C)[C@@]1(C)C(=O)[C@H](O[Si](OC)(C(C)C)C(C)C)C3=C(C)[C@@H](O[Si](OC)(C(C)C)C(C)C)C[C@@](O[Si](C)C)(C(OC(=O)c4ccccc4)C21)C3(C)C
• InChI: InChI=1S/C52H89O14Si4/c1-31(2)68(57-18,32(3)4)63-39-29-52(66-67(21)22)46(61-47(54)38-26-24-23-25-27-38)44-50(16,45(53)43(42(37(39)13)49(52,14)15)65-70(59-20,35(9)10)36(11)12)40(64-69(58-19,33(5)6)34(7)8)28-41-51(44,30-60-41)62-48(55)56-17/h23-27,31-36,39-41,43-44,46H,28-30H2,1-22H3/t39-,40-,41?,43+,44?,46?,50+,51-,52+/m0/s1
• InChIKey: SXRYHTJHGOLYII-LOLKFREISA-N
• XLogP: 11.38
• TPSA: 152.74 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.61
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 42620053?

The IUPAC name of CID 42620053 (CID 42620053) is not available.

What is the SMILES notation for CID 42620053?

The canonical SMILES for CID 42620053 is COC(=O)O[C@@]12COC1C[C@H](O[Si](OC)(C(C)C)C(C)C)[C@@]1(C)C(=O)[C@H](O[Si](OC)(C(C)C)C(C)C)C3=C(C)[C@@H](O[Si](OC)(C(C)C)C(C)C)C[C@@](O[Si](C)C)(C(OC(=O)c4ccccc4)C21)C3(C)C.

What is the InChIKey of CID 42620053?

The InChIKey is SXRYHTJHGOLYII-LOLKFREISA-N. The full InChI is InChI=1S/C52H89O14Si4/c1-31(2)68(57-18,32(3)4)63-39-29-52(66-67(21)22)46(61-47(54)38-26-24-23-25-27-38)44-50(16,45(53)43(42(37(39)13)49(52,14)15)65-70(59-20,35(9)10)36(11)12)40(64-69(58-19,33(5)6)34(7)8)28-41-51(44,30-60-41)62-48(55)56-17/h23-27,31-36,39-41,43-44,46H,28-30H2,1-22H3/t39-,40-,41?,43+,44?,46?,50+,51-,52+/m0/s1.

What are the key properties of CID 42620053?

CID 42620053 has a molecular weight of 1050.61 g/mol, XLogP of 11.38, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 42620053 is sourced from PubChem (CID 42620053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).