[(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-hydroxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate

C55H96O9Si — CID 59904694

About [(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-hydroxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate

[(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-hydroxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate (PubChem CID 59904694) has the molecular formula C55H96O9Si and a molecular weight of 929.45 g/mol. Its IUPAC name is [(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-hydroxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate.

Molecular Properties

• Compound Name: [(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-hydroxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate
• PubChem CID: 59904694
• Molecular Formula: C55H96O9Si
• Molecular Weight: 929.45 g/mol
• Exact Mass: 928.68
• IUPAC Name: [(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-hydroxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@@H]3OC(=O)O[C@]34C[C@H](O[Si](C)(C)C)C(C)=C1C4(C)C)[C@]1(O)CO[C@@H]1C[C@@H]2C
• InChI: InChI=1S/C55H96O9Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-45(56)61-47-46-42(3)43(64-65(7,8)9)39-55(52(46,4)5)50(62-51(58)63-55)48-53(6,49(47)57)41(2)38-44-54(48,59)40-60-44/h41,43-44,47-48,50,59H,10-40H2,1-9H3/t41-,43-,44+,47+,48-,50-,53+,54-,55+/m0/s1
• InChIKey: MGWYZSWNXAMFTR-KYJJRTPUSA-N
• XLogP: 14.46
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.45
LogP ≤ 5	14.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-hydroxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate?

The IUPAC name of [(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-hydroxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate (CID 59904694) is [(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-hydroxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate.

What is the SMILES notation for [(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-hydroxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate?

The canonical SMILES for [(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-hydroxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@@H]3OC(=O)O[C@]34C[C@H](O[Si](C)(C)C)C(C)=C1C4(C)C)[C@]1(O)CO[C@@H]1C[C@@H]2C.

What is the InChIKey of [(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-hydroxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate?

The InChIKey is MGWYZSWNXAMFTR-KYJJRTPUSA-N. The full InChI is InChI=1S/C55H96O9Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-45(56)61-47-46-42(3)43(64-65(7,8)9)39-55(52(46,4)5)50(62-51(58)63-55)48-53(6,49(47)57)41(2)38-44-54(48,59)40-60-44/h41,43-44,47-48,50,59H,10-40H2,1-9H3/t41-,43-,44+,47+,48-,50-,53+,54-,55+/m0/s1.

What are the key properties of [(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-hydroxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate?

[(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-hydroxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate has a molecular weight of 929.45 g/mol, XLogP of 14.46, 31 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-hydroxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate is sourced from PubChem (CID 59904694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).