CID 21133657

C73H119O15Si4 — CID 21133657

About CID 21133657

CID 21133657 (PubChem CID 21133657) has the molecular formula C73H119O15Si4 and a molecular weight of 1349.08 g/mol.

Molecular Properties

• Compound Name: CID 21133657
• PubChem CID: 21133657
• Molecular Formula: C73H119O15Si4
• Molecular Weight: 1349.08 g/mol
• Exact Mass: 1347.76
• IUPAC Name: —
• SMILES: CCC(C)C(=O)OC(C)(C)CCC(C)(C)OC(=O)C(CC1C2CC(CC2CO[Si]2(C)C[Si](C)C[Si](C)C[Si](C)C2)C1C1C(=O)OC(=O)C1C1C2CC(CC2C(=O)OC(C)(C)C)C1C1C(C)C2CC1C(C(=O)OCC(CC)(CC)CO)C2C(=O)O)C1C2CCC(C2)C1C
• InChI: InChI=1S/C73H119O15Si4/c1-18-39(4)64(77)87-71(10,11)23-24-72(12,13)88-66(79)53(54-40(5)42-21-22-43(54)25-42)31-50-48-27-44(26-46(48)32-84-92(17)37-90(15)35-89(14)36-91(16)38-92)56(50)61-62(69(82)85-68(61)81)58-49-28-45(29-51(49)65(78)86-70(7,8)9)57(58)55-41(6)47-30-52(55)60(59(47)63(75)76)67(80)83-34-73(19-2,20-3)33-74/h39-62,74H,18-38H2,1-17H3,(H,75,76)
• InChIKey: UTRJRINWJGCECY-UHFFFAOYSA-N
• XLogP: 13.28
• TPSA: 215.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1349.08
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 21133657?

The IUPAC name of CID 21133657 (CID 21133657) is not available.

What is the SMILES notation for CID 21133657?

The canonical SMILES for CID 21133657 is CCC(C)C(=O)OC(C)(C)CCC(C)(C)OC(=O)C(CC1C2CC(CC2CO[Si]2(C)C[Si](C)C[Si](C)C[Si](C)C2)C1C1C(=O)OC(=O)C1C1C2CC(CC2C(=O)OC(C)(C)C)C1C1C(C)C2CC1C(C(=O)OCC(CC)(CC)CO)C2C(=O)O)C1C2CCC(C2)C1C.

What is the InChIKey of CID 21133657?

The InChIKey is UTRJRINWJGCECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H119O15Si4/c1-18-39(4)64(77)87-71(10,11)23-24-72(12,13)88-66(79)53(54-40(5)42-21-22-43(54)25-42)31-50-48-27-44(26-46(48)32-84-92(17)37-90(15)35-89(14)36-91(16)38-92)56(50)61-62(69(82)85-68(61)81)58-49-28-45(29-51(49)65(78)86-70(7,8)9)57(58)55-41(6)47-30-52(55)60(59(47)63(75)76)67(80)83-34-73(19-2,20-3)33-74/h39-62,74H,18-38H2,1-17H3,(H,75,76).

What are the key properties of CID 21133657?

CID 21133657 has a molecular weight of 1349.08 g/mol, XLogP of 13.28, 25 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 21133657 is sourced from PubChem (CID 21133657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).