[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate

C35H40F2NO10P — CID 176584218

About [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate

[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate (PubChem CID 176584218) has the molecular formula C35H40F2NO10P and a molecular weight of 703.67 g/mol. Its IUPAC name is [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate
• PubChem CID: 176584218
• Molecular Formula: C35H40F2NO10P
• Molecular Weight: 703.67 g/mol
• Exact Mass: 703.24
• IUPAC Name: [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate
• SMILES: Cn1cc(Cc2ccc(CO)cc2)cc1[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COP(=O)(O)O)O1
• InChI: InChI=1S/C35H40F2NO10P/c1-32-9-8-22(40)12-25(32)26(36)13-24-23-14-30-35(29(42)18-46-49(43,44)45,33(23,2)15-28(41)34(24,32)37)48-31(47-30)27-11-21(16-38(27)3)10-19-4-6-20(17-39)7-5-19/h4-9,11-12,16,23-24,26,28,30-31,39,41H,10,13-15,17-18H2,1-3H3,(H2,43,44,45)/t23-,24-,26-,28-,30+,31+,32-,33-,34-,35+/m0/s1
• InChIKey: VARXYTDBVHAINI-KAMHTMOFSA-N
• XLogP: 3.87
• TPSA: 164.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.67
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate?

The IUPAC name of [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate (CID 176584218) is [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate.

What is the SMILES notation for [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate?

The canonical SMILES for [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate is Cn1cc(Cc2ccc(CO)cc2)cc1[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COP(=O)(O)O)O1.

What is the InChIKey of [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate?

The InChIKey is VARXYTDBVHAINI-KAMHTMOFSA-N. The full InChI is InChI=1S/C35H40F2NO10P/c1-32-9-8-22(40)12-25(32)26(36)13-24-23-14-30-35(29(42)18-46-49(43,44)45,33(23,2)15-28(41)34(24,32)37)48-31(47-30)27-11-21(16-38(27)3)10-19-4-6-20(17-39)7-5-19/h4-9,11-12,16,23-24,26,28,30-31,39,41H,10,13-15,17-18H2,1-3H3,(H2,43,44,45)/t23-,24-,26-,28-,30+,31+,32-,33-,34-,35+/m0/s1.

What are the key properties of [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate?

[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate has a molecular weight of 703.67 g/mol, XLogP of 3.87, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate is sourced from PubChem (CID 176584218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).