CID 18716724

C53H90O14Si3 — CID 18716724

IUPAC—
SMILESCCC1C(=O)OC(=O)C1CCC1C(CCC2C3CC(C(=O)OC(C)(C)C)C(C3)C2CCC(C)(CC)C(=O)OCCC[Si](C)(O[Si]C)O[Si](C)(C)C)C2CC1C(C(=O)OCC(CC)(CC)CO)C2C(=O)O
InChIInChI=1S/C53H90O14Si3/c1-14-33-38(47(58)64-46(33)57)22-21-36-35(40-29-41(36)44(43(40)45(55)56)49(60)63-31-53(16-3,17-4)30-54)20-19-34-32-27-39(42(28-32)48(59)65-51(5,6)7)37(34)23-24-52(8,15-2)50(61)62-25-18-26-70(13,66-68-9)67-69(10,11)12/h32-44,54H,14-31H2,1-13H3,(H,55,56)
InChIKeyKJJHKISJHSOTFX-UHFFFAOYSA-N
MW1035.55 g/mol
LogP9.78
Rot. Bonds28

About CID 18716724

CID 18716724 (PubChem CID 18716724) has the molecular formula C53H90O14Si3 and a molecular weight of 1035.55 g/mol.

Molecular Properties

Compound NameCID 18716724
PubChem CID18716724
Molecular FormulaC53H90O14Si3
Molecular Weight1035.55 g/mol
Exact Mass1034.56
IUPAC Name—
SMILESCCC1C(=O)OC(=O)C1CCC1C(CCC2C3CC(C(=O)OC(C)(C)C)C(C3)C2CCC(C)(CC)C(=O)OCCC[Si](C)(O[Si]C)O[Si](C)(C)C)C2CC1C(C(=O)OCC(CC)(CC)CO)C2C(=O)O
InChIInChI=1S/C53H90O14Si3/c1-14-33-38(47(58)64-46(33)57)22-21-36-35(40-29-41(36)44(43(40)45(55)56)49(60)63-31-53(16-3,17-4)30-54)20-19-34-32-27-39(42(28-32)48(59)65-51(5,6)7)37(34)23-24-52(8,15-2)50(61)62-25-18-26-70(13,66-68-9)67-69(10,11)12/h32-44,54H,14-31H2,1-13H3,(H,55,56)
InChIKeyKJJHKISJHSOTFX-UHFFFAOYSA-N
XLogP9.78
TPSA198.26 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.55
LogP ≤ 59.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 18716724?
The IUPAC name of CID 18716724 (CID 18716724) is not available.
What is the SMILES notation for CID 18716724?
The canonical SMILES for CID 18716724 is CCC1C(=O)OC(=O)C1CCC1C(CCC2C3CC(C(=O)OC(C)(C)C)C(C3)C2CCC(C)(CC)C(=O)OCCC[Si](C)(O[Si]C)O[Si](C)(C)C)C2CC1C(C(=O)OCC(CC)(CC)CO)C2C(=O)O.
What is the InChIKey of CID 18716724?
The InChIKey is KJJHKISJHSOTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H90O14Si3/c1-14-33-38(47(58)64-46(33)57)22-21-36-35(40-29-41(36)44(43(40)45(55)56)49(60)63-31-53(16-3,17-4)30-54)20-19-34-32-27-39(42(28-32)48(59)65-51(5,6)7)37(34)23-24-52(8,15-2)50(61)62-25-18-26-70(13,66-68-9)67-69(10,11)12/h32-44,54H,14-31H2,1-13H3,(H,55,56).
What are the key properties of CID 18716724?
CID 18716724 has a molecular weight of 1035.55 g/mol, XLogP of 9.78, 28 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18716724 is sourced from PubChem (CID 18716724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).