(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(2-aminophenyl)methoxy]-2-fluoro-6-methoxyphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C36H40FNO8 — CID 165384955

About (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(2-aminophenyl)methoxy]-2-fluoro-6-methoxyphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(2-aminophenyl)methoxy]-2-fluoro-6-methoxyphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 165384955) has the molecular formula C36H40FNO8 and a molecular weight of 633.71 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(2-aminophenyl)methoxy]-2-fluoro-6-methoxyphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

• Compound Name: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(2-aminophenyl)methoxy]-2-fluoro-6-methoxyphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 165384955
• Molecular Formula: C36H40FNO8
• Molecular Weight: 633.71 g/mol
• Exact Mass: 633.27
• IUPAC Name: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(2-aminophenyl)methoxy]-2-fluoro-6-methoxyphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• SMILES: COc1ccc(OCc2ccccc2N)c(F)c1[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
• InChI: InChI=1S/C36H40FNO8/c1-34-13-12-21(40)14-20(34)8-9-22-23-15-29-36(28(42)17-39,35(23,2)16-25(41)31(22)34)46-33(45-29)30-26(43-3)10-11-27(32(30)37)44-18-19-6-4-5-7-24(19)38/h4-7,10-14,22-23,25,29,31,33,39,41H,8-9,15-18,38H2,1-3H3/t22-,23-,25-,29+,31+,33+,34-,35-,36+/m0/s1
• InChIKey: PSNDQLJZFDEFPP-BRQBOYCUSA-N
• XLogP: 4.60
• TPSA: 137.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.71
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(2-aminophenyl)methoxy]-2-fluoro-6-methoxyphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(2-aminophenyl)methoxy]-2-fluoro-6-methoxyphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 165384955) is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(2-aminophenyl)methoxy]-2-fluoro-6-methoxyphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

What is the SMILES notation for (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(2-aminophenyl)methoxy]-2-fluoro-6-methoxyphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The canonical SMILES for (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(2-aminophenyl)methoxy]-2-fluoro-6-methoxyphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is COc1ccc(OCc2ccccc2N)c(F)c1[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1.

What is the InChIKey of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(2-aminophenyl)methoxy]-2-fluoro-6-methoxyphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The InChIKey is PSNDQLJZFDEFPP-BRQBOYCUSA-N. The full InChI is InChI=1S/C36H40FNO8/c1-34-13-12-21(40)14-20(34)8-9-22-23-15-29-36(28(42)17-39,35(23,2)16-25(41)31(22)34)46-33(45-29)30-26(43-3)10-11-27(32(30)37)44-18-19-6-4-5-7-24(19)38/h4-7,10-14,22-23,25,29,31,33,39,41H,8-9,15-18,38H2,1-3H3/t22-,23-,25-,29+,31+,33+,34-,35-,36+/m0/s1.

What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(2-aminophenyl)methoxy]-2-fluoro-6-methoxyphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(2-aminophenyl)methoxy]-2-fluoro-6-methoxyphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 633.71 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(2-aminophenyl)methoxy]-2-fluoro-6-methoxyphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 165384955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).