CID 58537652

C62H105O10Si — CID 58537652

About CID 58537652

CID 58537652 (PubChem CID 58537652) has the molecular formula C62H105O10Si and a molecular weight of 1038.60 g/mol.

Molecular Properties

• Compound Name: CID 58537652
• PubChem CID: 58537652
• Molecular Formula: C62H105O10Si
• Molecular Weight: 1038.60 g/mol
• Exact Mass: 1037.75
• IUPAC Name: —
• SMILES: CCC1O[C@@H](OC2[C@H](O[C@H]3CCC4(C)C5CC=C6C7CC(C)(C)CC[C@]7(C(C)=O)C(OC)CC6(C)C5(C)CC[C@H]4[C@@]3(C)C=O)O[CH][C@H](C)[C@@H]2O[C@H]2O[C@@H](C)[C@@H](C)C(C)C2C)C(O[Si](CC)(CC)CC)[C@@H](C)[C@H]1C
• InChI: InChI=1S/C62H105O10Si/c1-20-46-39(8)40(9)52(72-73(21-2,22-3)23-4)56(68-46)71-53-51(70-54-41(10)37(6)38(7)42(11)67-54)36(5)34-66-55(53)69-49-27-28-58(15)47(59(49,16)35-63)26-29-60(17)48(58)25-24-44-45-32-57(13,14)30-31-62(45,43(12)64)50(65-19)33-61(44,60)18/h24,34-42,45-56H,20-23,25-33H2,1-19H3/t36-,37?,38-,39+,40-,41?,42-,45?,46?,47+,48?,49-,50?,51-,52?,53?,54+,55-,56-,58?,59+,60?,61?,62+/m0/s1
• InChIKey: KUZYNBPGNPODEB-FUQIPDIXSA-N
• XLogP: 13.94
• TPSA: 107.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1038.60
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 58537652?

The IUPAC name of CID 58537652 (CID 58537652) is not available.

What is the SMILES notation for CID 58537652?

The canonical SMILES for CID 58537652 is CCC1O[C@@H](OC2[C@H](O[C@H]3CCC4(C)C5CC=C6C7CC(C)(C)CC[C@]7(C(C)=O)C(OC)CC6(C)C5(C)CC[C@H]4[C@@]3(C)C=O)O[CH][C@H](C)[C@@H]2O[C@H]2O[C@@H](C)[C@@H](C)C(C)C2C)C(O[Si](CC)(CC)CC)[C@@H](C)[C@H]1C.

What is the InChIKey of CID 58537652?

The InChIKey is KUZYNBPGNPODEB-FUQIPDIXSA-N. The full InChI is InChI=1S/C62H105O10Si/c1-20-46-39(8)40(9)52(72-73(21-2,22-3)23-4)56(68-46)71-53-51(70-54-41(10)37(6)38(7)42(11)67-54)36(5)34-66-55(53)69-49-27-28-58(15)47(59(49,16)35-63)26-29-60(17)48(58)25-24-44-45-32-57(13,14)30-31-62(45,43(12)64)50(65-19)33-61(44,60)18/h24,34-42,45-56H,20-23,25-33H2,1-19H3/t36-,37?,38-,39+,40-,41?,42-,45?,46?,47+,48?,49-,50?,51-,52?,53?,54+,55-,56-,58?,59+,60?,61?,62+/m0/s1.

What are the key properties of CID 58537652?

CID 58537652 has a molecular weight of 1038.60 g/mol, XLogP of 13.94, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 58537652 is sourced from PubChem (CID 58537652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).