9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-(oxiran-2-ylmethyl) 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate

C107H142O23Si3 — CID 58224482

About 9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-(oxiran-2-ylmethyl) 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate

9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-(oxiran-2-ylmethyl) 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate (PubChem CID 58224482) has the molecular formula C107H142O23Si3 and a molecular weight of 1880.55 g/mol. Its IUPAC name is 9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-(oxiran-2-ylmethyl) 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate.

Molecular Properties

• Compound Name: 9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-(oxiran-2-ylmethyl) 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate
• PubChem CID: 58224482
• Molecular Formula: C107H142O23Si3
• Molecular Weight: 1880.55 g/mol
• Exact Mass: 1878.92
• IUPAC Name: 9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-(oxiran-2-ylmethyl) 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate
• SMILES: CCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)OCC1CO1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C107H142O23Si3/c1-23-98(4,87(109)120-59-78-45-31-24-32-46-78)69-100(6,88(110)121-60-79-47-33-25-34-48-79)71-101(7,89(111)122-61-80-49-35-26-36-50-80)72-102(8,90(112)123-62-81-51-37-27-38-52-81)73-103(9,91(113)124-63-82-53-39-28-40-54-82)74-104(10,92(114)125-64-83-55-41-29-42-56-83)75-105(11,93(115)126-65-84-57-43-30-44-58-84)76-106(12,94(116)127-67-85-66-119-85)77-107(13,96(118)130-133(20,21)22)70-99(5,95(117)129-132(17,18)19)68-97(2,3)86(108)128-131(14,15)16/h24-58,85H,23,59-77H2,1-22H3
• InChIKey: YFXLPOOTTMEYON-UHFFFAOYSA-N
• XLogP: 21.67
• TPSA: 301.83 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 51
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1880.55
LogP ≤ 5	21.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-(oxiran-2-ylmethyl) 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate?

The IUPAC name of 9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-(oxiran-2-ylmethyl) 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate (CID 58224482) is 9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-(oxiran-2-ylmethyl) 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate.

What is the SMILES notation for 9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-(oxiran-2-ylmethyl) 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate?

The canonical SMILES for 9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-(oxiran-2-ylmethyl) 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate is CCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)OCC1CO1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of 9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-(oxiran-2-ylmethyl) 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate?

The InChIKey is YFXLPOOTTMEYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H142O23Si3/c1-23-98(4,87(109)120-59-78-45-31-24-32-46-78)69-100(6,88(110)121-60-79-47-33-25-34-48-79)71-101(7,89(111)122-61-80-49-35-26-36-50-80)72-102(8,90(112)123-62-81-51-37-27-38-52-81)73-103(9,91(113)124-63-82-53-39-28-40-54-82)74-104(10,92(114)125-64-83-55-41-29-42-56-83)75-105(11,93(115)126-65-84-57-43-30-44-58-84)76-106(12,94(116)127-67-85-66-119-85)77-107(13,96(118)130-133(20,21)22)70-99(5,95(117)129-132(17,18)19)68-97(2,3)86(108)128-131(14,15)16/h24-58,85H,23,59-77H2,1-22H3.

What are the key properties of 9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-(oxiran-2-ylmethyl) 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate?

9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-(oxiran-2-ylmethyl) 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate has a molecular weight of 1880.55 g/mol, XLogP of 21.67, 51 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-(oxiran-2-ylmethyl) 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate is sourced from PubChem (CID 58224482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).