2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid

C38H39FO10 — CID 174275997

About 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid

2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid (PubChem CID 174275997) has the molecular formula C38H39FO10 and a molecular weight of 674.72 g/mol. Its IUPAC name is 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid
• PubChem CID: 174275997
• Molecular Formula: C38H39FO10
• Molecular Weight: 674.72 g/mol
• Exact Mass: 674.25
• IUPAC Name: 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H]4O[C@@H](c5cccc(Cc6ccc(CO)cc6)c5)O[C@@]4(C(=O)COC(=O)C(=O)O)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C38H39FO10/c1-35-13-12-26(41)16-25(35)10-11-27-28-17-31-38(30(43)20-47-33(46)32(44)45,36(28,2)18-29(42)37(27,35)39)49-34(48-31)24-5-3-4-23(15-24)14-21-6-8-22(19-40)9-7-21/h3-9,12-13,15-16,27-29,31,34,40,42H,10-11,14,17-20H2,1-2H3,(H,44,45)/t27-,28-,29-,31+,34+,35-,36-,37-,38+/m0/s1
• InChIKey: PRYZRWNSGXVMNC-PHMMQNDFSA-N
• XLogP: 4.10
• TPSA: 156.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.72
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid?

The IUPAC name of 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid (CID 174275997) is 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid.

What is the SMILES notation for 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid?

The canonical SMILES for 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H]4O[C@@H](c5cccc(Cc6ccc(CO)cc6)c5)O[C@@]4(C(=O)COC(=O)C(=O)O)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid?

The InChIKey is PRYZRWNSGXVMNC-PHMMQNDFSA-N. The full InChI is InChI=1S/C38H39FO10/c1-35-13-12-26(41)16-25(35)10-11-27-28-17-31-38(30(43)20-47-33(46)32(44)45,36(28,2)18-29(42)37(27,35)39)49-34(48-31)24-5-3-4-23(15-24)14-21-6-8-22(19-40)9-7-21/h3-9,12-13,15-16,27-29,31,34,40,42H,10-11,14,17-20H2,1-2H3,(H,44,45)/t27-,28-,29-,31+,34+,35-,36-,37-,38+/m0/s1.

What are the key properties of 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid?

2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid has a molecular weight of 674.72 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid is sourced from PubChem (CID 174275997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).