[2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-11-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]oxy-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate

C40H55FO14 — CID 91224960

About [2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-11-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]oxy-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate

[2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-11-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]oxy-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate (PubChem CID 91224960) has the molecular formula C40H55FO14 and a molecular weight of 778.86 g/mol. Its IUPAC name is [2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-11-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]oxy-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate.

Molecular Properties

• Compound Name: [2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-11-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]oxy-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate
• PubChem CID: 91224960
• Molecular Formula: C40H55FO14
• Molecular Weight: 778.86 g/mol
• Exact Mass: 778.36
• IUPAC Name: [2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-11-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]oxy-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate
• SMILES: CC(C)(C)OC(=O)COCC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3CC=C4CC(=O)C=CC4(C)[C@@]3(F)[C@@H](OC(=O)COCC(=O)OC(C)(C)C)CC12C
• InChI: InChI=1S/C40H55FO14/c1-34(2,3)53-32(46)21-48-19-30(44)50-18-27(43)40-28(52-36(7,8)55-40)16-26-25-12-11-23-15-24(42)13-14-37(23,9)39(25,41)29(17-38(26,40)10)51-31(45)20-49-22-33(47)54-35(4,5)6/h11,13-14,25-26,28-29H,12,15-22H2,1-10H3/t25?,26?,28-,29+,37?,38?,39+,40-/m1/s1
• InChIKey: ZRRVQPPBBWKKBF-JCZVODDOSA-N
• XLogP: 4.24
• TPSA: 176.26 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.86
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-11-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]oxy-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate?

The IUPAC name of [2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-11-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]oxy-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate (CID 91224960) is [2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-11-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]oxy-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate.

What is the SMILES notation for [2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-11-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]oxy-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate?

The canonical SMILES for [2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-11-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]oxy-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate is CC(C)(C)OC(=O)COCC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3CC=C4CC(=O)C=CC4(C)[C@@]3(F)[C@@H](OC(=O)COCC(=O)OC(C)(C)C)CC12C.

What is the InChIKey of [2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-11-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]oxy-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate?

The InChIKey is ZRRVQPPBBWKKBF-JCZVODDOSA-N. The full InChI is InChI=1S/C40H55FO14/c1-34(2,3)53-32(46)21-48-19-30(44)50-18-27(43)40-28(52-36(7,8)55-40)16-26-25-12-11-23-15-24(42)13-14-37(23,9)39(25,41)29(17-38(26,40)10)51-31(45)20-49-22-33(47)54-35(4,5)6/h11,13-14,25-26,28-29H,12,15-22H2,1-10H3/t25?,26?,28-,29+,37?,38?,39+,40-/m1/s1.

What are the key properties of [2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-11-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]oxy-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate?

[2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-11-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]oxy-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate has a molecular weight of 778.86 g/mol, XLogP of 4.24, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4R,8S,11S,12R)-12-fluoro-6,6,9,13-tetramethyl-11-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]oxy-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate is sourced from PubChem (CID 91224960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).