methyl (2E,4E,6R,7R,8R,9E,11E,14E)-2-(acetyloxymethyl)-18-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,11,15-trimethyl-8-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11,14-pentaenoate

C40H72O7Si2 — CID 23629349

About methyl (2E,4E,6R,7R,8R,9E,11E,14E)-2-(acetyloxymethyl)-18-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,11,15-trimethyl-8-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11,14-pentaenoate

methyl (2E,4E,6R,7R,8R,9E,11E,14E)-2-(acetyloxymethyl)-18-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,11,15-trimethyl-8-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11,14-pentaenoate (PubChem CID 23629349) has the molecular formula C40H72O7Si2 and a molecular weight of 721.18 g/mol. Its IUPAC name is methyl (2E,4E,6R,7R,8R,9E,11E,14E)-2-(acetyloxymethyl)-18-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,11,15-trimethyl-8-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11,14-pentaenoate.

Molecular Properties

• Compound Name: methyl (2E,4E,6R,7R,8R,9E,11E,14E)-2-(acetyloxymethyl)-18-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,11,15-trimethyl-8-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11,14-pentaenoate
• PubChem CID: 23629349
• Molecular Formula: C40H72O7Si2
• Molecular Weight: 721.18 g/mol
• Exact Mass: 720.48
• IUPAC Name: methyl (2E,4E,6R,7R,8R,9E,11E,14E)-2-(acetyloxymethyl)-18-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,11,15-trimethyl-8-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11,14-pentaenoate
• SMILES: COC(=O)/C(=C/C=C/[C@@H](O)[C@@H](C)[C@@H](/C=C/C(C)=C/C/C=C(\C)CCCO[Si](C)(C)C(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C)COC(C)=O
• InChI: InChI=1S/C40H72O7Si2/c1-29(2)49(30(3)4,31(5)6)47-38(34(9)37(42)24-18-23-36(39(43)44-14)28-45-35(10)41)26-25-33(8)21-17-20-32(7)22-19-27-46-48(15,16)40(11,12)13/h18,20-21,23-26,29-31,34,37-38,42H,17,19,22,27-28H2,1-16H3/b24-18+,26-25+,32-20+,33-21+,36-23+/t34-,37-,38-/m1/s1
• InChIKey: NWGTVKZSJHKBKY-JTZBCYRASA-N
• XLogP: 10.40
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.18
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6R,7R,8R,9E,11E,14E)-2-(acetyloxymethyl)-18-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,11,15-trimethyl-8-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11,14-pentaenoate?

The IUPAC name of methyl (2E,4E,6R,7R,8R,9E,11E,14E)-2-(acetyloxymethyl)-18-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,11,15-trimethyl-8-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11,14-pentaenoate (CID 23629349) is methyl (2E,4E,6R,7R,8R,9E,11E,14E)-2-(acetyloxymethyl)-18-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,11,15-trimethyl-8-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11,14-pentaenoate.

What is the SMILES notation for methyl (2E,4E,6R,7R,8R,9E,11E,14E)-2-(acetyloxymethyl)-18-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,11,15-trimethyl-8-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11,14-pentaenoate?

The canonical SMILES for methyl (2E,4E,6R,7R,8R,9E,11E,14E)-2-(acetyloxymethyl)-18-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,11,15-trimethyl-8-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11,14-pentaenoate is COC(=O)/C(=C/C=C/[C@@H](O)[C@@H](C)[C@@H](/C=C/C(C)=C/C/C=C(\C)CCCO[Si](C)(C)C(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C)COC(C)=O.

What is the InChIKey of methyl (2E,4E,6R,7R,8R,9E,11E,14E)-2-(acetyloxymethyl)-18-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,11,15-trimethyl-8-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11,14-pentaenoate?

The InChIKey is NWGTVKZSJHKBKY-JTZBCYRASA-N. The full InChI is InChI=1S/C40H72O7Si2/c1-29(2)49(30(3)4,31(5)6)47-38(34(9)37(42)24-18-23-36(39(43)44-14)28-45-35(10)41)26-25-33(8)21-17-20-32(7)22-19-27-46-48(15,16)40(11,12)13/h18,20-21,23-26,29-31,34,37-38,42H,17,19,22,27-28H2,1-16H3/b24-18+,26-25+,32-20+,33-21+,36-23+/t34-,37-,38-/m1/s1.

What are the key properties of methyl (2E,4E,6R,7R,8R,9E,11E,14E)-2-(acetyloxymethyl)-18-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,11,15-trimethyl-8-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11,14-pentaenoate?

methyl (2E,4E,6R,7R,8R,9E,11E,14E)-2-(acetyloxymethyl)-18-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,11,15-trimethyl-8-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11,14-pentaenoate has a molecular weight of 721.18 g/mol, XLogP of 10.40, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,4E,6R,7R,8R,9E,11E,14E)-2-(acetyloxymethyl)-18-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,11,15-trimethyl-8-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11,14-pentaenoate is sourced from PubChem (CID 23629349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).