CID 58592279

C69H92NO12Si — CID 58592279

IUPAC—
SMILESCCCCCCCCCCCCCCC1OC(=O)O[C@H]1[C@H](CC[C@]1(OC)OC(COC(=O)c2ccccc2)[C@H](O[Si](C(C)C)C(C)C)[C@H](OCc2ccccc2)C1OCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C69H92NO12Si/c1-7-8-9-10-11-12-13-14-15-16-17-33-44-60-62(80-68(73)79-60)59(70(47-54-34-23-18-24-35-54)67(72)78-50-57-40-29-21-30-41-57)45-46-69(74-6)65(76-49-56-38-27-20-28-39-56)64(75-48-55-36-25-19-26-37-55)63(82-83(52(2)3)53(4)5)61(81-69)51-77-66(71)58-42-31-22-32-43-58/h18-32,34-43,52-53,59-65H,7-17,33,44-51H2,1-6H3/t59-,60?,61?,62-,63-,64-,65?,69-/m0/s1
InChIKeyUIAUEUOEFJYIJI-ATNGTHAESA-N
MW1155.58 g/mol
LogP15.94
Rot. Bonds36

About CID 58592279

CID 58592279 (PubChem CID 58592279) has the molecular formula C69H92NO12Si and a molecular weight of 1155.58 g/mol.

Molecular Properties

Compound NameCID 58592279
PubChem CID58592279
Molecular FormulaC69H92NO12Si
Molecular Weight1155.58 g/mol
Exact Mass1154.64
IUPAC Name—
SMILESCCCCCCCCCCCCCCC1OC(=O)O[C@H]1[C@H](CC[C@]1(OC)OC(COC(=O)c2ccccc2)[C@H](O[Si](C(C)C)C(C)C)[C@H](OCc2ccccc2)C1OCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C69H92NO12Si/c1-7-8-9-10-11-12-13-14-15-16-17-33-44-60-62(80-68(73)79-60)59(70(47-54-34-23-18-24-35-54)67(72)78-50-57-40-29-21-30-41-57)45-46-69(74-6)65(76-49-56-38-27-20-28-39-56)64(75-48-55-36-25-19-26-37-55)63(82-83(52(2)3)53(4)5)61(81-69)51-77-66(71)58-42-31-22-32-43-58/h18-32,34-43,52-53,59-65H,7-17,33,44-51H2,1-6H3/t59-,60?,61?,62-,63-,64-,65?,69-/m0/s1
InChIKeyUIAUEUOEFJYIJI-ATNGTHAESA-N
XLogP15.94
TPSA137.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001155.58
LogP ≤ 515.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58592279?
The IUPAC name of CID 58592279 (CID 58592279) is not available.
What is the SMILES notation for CID 58592279?
The canonical SMILES for CID 58592279 is CCCCCCCCCCCCCCC1OC(=O)O[C@H]1[C@H](CC[C@]1(OC)OC(COC(=O)c2ccccc2)[C@H](O[Si](C(C)C)C(C)C)[C@H](OCc2ccccc2)C1OCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of CID 58592279?
The InChIKey is UIAUEUOEFJYIJI-ATNGTHAESA-N. The full InChI is InChI=1S/C69H92NO12Si/c1-7-8-9-10-11-12-13-14-15-16-17-33-44-60-62(80-68(73)79-60)59(70(47-54-34-23-18-24-35-54)67(72)78-50-57-40-29-21-30-41-57)45-46-69(74-6)65(76-49-56-38-27-20-28-39-56)64(75-48-55-36-25-19-26-37-55)63(82-83(52(2)3)53(4)5)61(81-69)51-77-66(71)58-42-31-22-32-43-58/h18-32,34-43,52-53,59-65H,7-17,33,44-51H2,1-6H3/t59-,60?,61?,62-,63-,64-,65?,69-/m0/s1.
What are the key properties of CID 58592279?
CID 58592279 has a molecular weight of 1155.58 g/mol, XLogP of 15.94, 36 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58592279 is sourced from PubChem (CID 58592279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).