[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-[2-[(4R,8S,11S,12R)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]-2-oxoethoxy]acetate

C37H43F3N2O14 — CID 91072954

About [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-[2-[(4R,8S,11S,12R)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]-2-oxoethoxy]acetate

[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-[2-[(4R,8S,11S,12R)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]-2-oxoethoxy]acetate (PubChem CID 91072954) has the molecular formula C37H43F3N2O14 and a molecular weight of 796.74 g/mol. Its IUPAC name is [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-[2-[(4R,8S,11S,12R)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]-2-oxoethoxy]acetate.

Molecular Properties

• Compound Name: [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-[2-[(4R,8S,11S,12R)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]-2-oxoethoxy]acetate
• PubChem CID: 91072954
• Molecular Formula: C37H43F3N2O14
• Molecular Weight: 796.74 g/mol
• Exact Mass: 796.27
• IUPAC Name: [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-[2-[(4R,8S,11S,12R)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]-2-oxoethoxy]acetate
• SMILES: CC1(C)O[C@@H]2CC3C4CC(F)=C5CC(=O)C=CC5(C)[C@@]4(F)[C@@H](O)CC3(C)[C@]2(C(=O)COC(=O)COCC(=O)OCC2OC(n3cc(F)c(=O)[nH]c3=O)CC2O)O1
• InChI: InChI=1S/C37H43F3N2O14/c1-33(2)55-27-9-18-19-8-21(38)20-7-17(43)5-6-34(20,3)36(19,40)25(45)11-35(18,4)37(27,56-33)26(46)14-53-30(48)16-51-15-29(47)52-13-24-23(44)10-28(54-24)42-12-22(39)31(49)41-32(42)50/h5-6,12,18-19,23-25,27-28,44-45H,7-11,13-16H2,1-4H3,(H,41,49,50)/t18?,19?,23?,24?,25-,27+,28?,34?,35?,36-,37+/m0/s1
• InChIKey: SMYGEMBFUODHDD-WILNGFGZSA-N
• XLogP: 1.16
• TPSA: 218.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.74
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-[2-[(4R,8S,11S,12R)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]-2-oxoethoxy]acetate?

The IUPAC name of [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-[2-[(4R,8S,11S,12R)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]-2-oxoethoxy]acetate (CID 91072954) is [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-[2-[(4R,8S,11S,12R)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]-2-oxoethoxy]acetate.

What is the SMILES notation for [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-[2-[(4R,8S,11S,12R)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]-2-oxoethoxy]acetate?

The canonical SMILES for [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-[2-[(4R,8S,11S,12R)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]-2-oxoethoxy]acetate is CC1(C)O[C@@H]2CC3C4CC(F)=C5CC(=O)C=CC5(C)[C@@]4(F)[C@@H](O)CC3(C)[C@]2(C(=O)COC(=O)COCC(=O)OCC2OC(n3cc(F)c(=O)[nH]c3=O)CC2O)O1.

What is the InChIKey of [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-[2-[(4R,8S,11S,12R)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]-2-oxoethoxy]acetate?

The InChIKey is SMYGEMBFUODHDD-WILNGFGZSA-N. The full InChI is InChI=1S/C37H43F3N2O14/c1-33(2)55-27-9-18-19-8-21(38)20-7-17(43)5-6-34(20,3)36(19,40)25(45)11-35(18,4)37(27,56-33)26(46)14-53-30(48)16-51-15-29(47)52-13-24-23(44)10-28(54-24)42-12-22(39)31(49)41-32(42)50/h5-6,12,18-19,23-25,27-28,44-45H,7-11,13-16H2,1-4H3,(H,41,49,50)/t18?,19?,23?,24?,25-,27+,28?,34?,35?,36-,37+/m0/s1.

What are the key properties of [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-[2-[(4R,8S,11S,12R)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]-2-oxoethoxy]acetate?

[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-[2-[(4R,8S,11S,12R)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]-2-oxoethoxy]acetate has a molecular weight of 796.74 g/mol, XLogP of 1.16, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-[2-[(4R,8S,11S,12R)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]-2-oxoethoxy]acetate is sourced from PubChem (CID 91072954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).