[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[[3-amino-4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate

C35H43F2N2O9P — CID 174277435

About [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[[3-amino-4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-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)-6-[4-[[3-amino-4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate (PubChem CID 174277435) has the molecular formula C35H43F2N2O9P and a molecular weight of 704.70 g/mol. Its IUPAC name is [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[[3-amino-4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-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)-6-[4-[[3-amino-4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate
• PubChem CID: 174277435
• Molecular Formula: C35H43F2N2O9P
• Molecular Weight: 704.70 g/mol
• Exact Mass: 704.27
• IUPAC Name: [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[[3-amino-4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-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)c(N)c2)cc1[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CCC=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/C35H43F2N2O9P/c1-32-9-5-4-6-22(32)25(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)27-12-20(16-39(27)3)10-19-7-8-21(17-40)26(38)11-19/h5-9,11-12,16,23-25,28,30-31,40-41H,4,10,13-15,17-18,38H2,1-3H3,(H2,43,44,45)/t23-,24-,25-,28-,30+,31+,32-,33-,34-,35+/m0/s1
• InChIKey: DBUBAWGQGHICAY-KAOSRSFRSA-N
• XLogP: 4.27
• TPSA: 173.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.70
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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)-6-[4-[[3-amino-4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-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)-6-[4-[[3-amino-4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate (CID 174277435) is [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[[3-amino-4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-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)-6-[4-[[3-amino-4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-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)-6-[4-[[3-amino-4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-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)c(N)c2)cc1[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CCC=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)-6-[4-[[3-amino-4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-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 DBUBAWGQGHICAY-KAOSRSFRSA-N. The full InChI is InChI=1S/C35H43F2N2O9P/c1-32-9-5-4-6-22(32)25(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)27-12-20(16-39(27)3)10-19-7-8-21(17-40)26(38)11-19/h5-9,11-12,16,23-25,28,30-31,40-41H,4,10,13-15,17-18,38H2,1-3H3,(H2,43,44,45)/t23-,24-,25-,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)-6-[4-[[3-amino-4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-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)-6-[4-[[3-amino-4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-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 704.70 g/mol, XLogP of 4.27, 8 rotatable bonds, 5 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)-6-[4-[[3-amino-4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-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 174277435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).