[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[5-[[3-amino-4-(hydroxymethyl)phenyl]methyl]furan-2-yl]-12-fluoro-11-hydroxy-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

C34H39FNO11P — CID 174277601

About [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[5-[[3-amino-4-(hydroxymethyl)phenyl]methyl]furan-2-yl]-12-fluoro-11-hydroxy-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)-6-[5-[[3-amino-4-(hydroxymethyl)phenyl]methyl]furan-2-yl]-12-fluoro-11-hydroxy-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 174277601) has the molecular formula C34H39FNO11P and a molecular weight of 687.65 g/mol. Its IUPAC name is [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[5-[[3-amino-4-(hydroxymethyl)phenyl]methyl]furan-2-yl]-12-fluoro-11-hydroxy-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)-6-[5-[[3-amino-4-(hydroxymethyl)phenyl]methyl]furan-2-yl]-12-fluoro-11-hydroxy-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: 174277601
• Molecular Formula: C34H39FNO11P
• Molecular Weight: 687.65 g/mol
• Exact Mass: 687.22
• IUPAC Name: [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[5-[[3-amino-4-(hydroxymethyl)phenyl]methyl]furan-2-yl]-12-fluoro-11-hydroxy-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: C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(Cc6ccc(CO)c(N)c6)o5)O[C@@]4(C(=O)COP(=O)(O)O)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C34H39FNO11P/c1-31-10-9-21(38)13-20(31)5-7-23-24-14-29-34(28(40)17-44-48(41,42)43,32(24,2)15-27(39)33(23,31)35)47-30(46-29)26-8-6-22(45-26)11-18-3-4-19(16-37)25(36)12-18/h3-4,6,8-10,12-13,23-24,27,29-30,37,39H,5,7,11,14-17,36H2,1-2H3,(H2,41,42,43)/t23-,24-,27-,29+,30+,31-,32-,33-,34+/m0/s1
• InChIKey: ZZLFOEFKGFXWCV-JDYFQJKBSA-N
• XLogP: 3.76
• TPSA: 198.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.65
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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)-6-[5-[[3-amino-4-(hydroxymethyl)phenyl]methyl]furan-2-yl]-12-fluoro-11-hydroxy-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)-6-[5-[[3-amino-4-(hydroxymethyl)phenyl]methyl]furan-2-yl]-12-fluoro-11-hydroxy-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 174277601) is [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[5-[[3-amino-4-(hydroxymethyl)phenyl]methyl]furan-2-yl]-12-fluoro-11-hydroxy-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)-6-[5-[[3-amino-4-(hydroxymethyl)phenyl]methyl]furan-2-yl]-12-fluoro-11-hydroxy-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)-6-[5-[[3-amino-4-(hydroxymethyl)phenyl]methyl]furan-2-yl]-12-fluoro-11-hydroxy-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 C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(Cc6ccc(CO)c(N)c6)o5)O[C@@]4(C(=O)COP(=O)(O)O)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[5-[[3-amino-4-(hydroxymethyl)phenyl]methyl]furan-2-yl]-12-fluoro-11-hydroxy-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 ZZLFOEFKGFXWCV-JDYFQJKBSA-N. The full InChI is InChI=1S/C34H39FNO11P/c1-31-10-9-21(38)13-20(31)5-7-23-24-14-29-34(28(40)17-44-48(41,42)43,32(24,2)15-27(39)33(23,31)35)47-30(46-29)26-8-6-22(45-26)11-18-3-4-19(16-37)25(36)12-18/h3-4,6,8-10,12-13,23-24,27,29-30,37,39H,5,7,11,14-17,36H2,1-2H3,(H2,41,42,43)/t23-,24-,27-,29+,30+,31-,32-,33-,34+/m0/s1.

What are the key properties of [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[5-[[3-amino-4-(hydroxymethyl)phenyl]methyl]furan-2-yl]-12-fluoro-11-hydroxy-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)-6-[5-[[3-amino-4-(hydroxymethyl)phenyl]methyl]furan-2-yl]-12-fluoro-11-hydroxy-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 687.65 g/mol, XLogP of 3.76, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[5-[[3-amino-4-(hydroxymethyl)phenyl]methyl]furan-2-yl]-12-fluoro-11-hydroxy-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 174277601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).