(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[2-(3-aminophenyl)ethynyl]-2-fluorophenyl]-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

C36H36FNO6 — CID 165384832

About (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[2-(3-aminophenyl)ethynyl]-2-fluorophenyl]-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,6S,8S,9S,11S,12S,13R)-6-[3-[2-(3-aminophenyl)ethynyl]-2-fluorophenyl]-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 165384832) has the molecular formula C36H36FNO6 and a molecular weight of 597.68 g/mol. Its IUPAC name is (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[2-(3-aminophenyl)ethynyl]-2-fluorophenyl]-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,6S,8S,9S,11S,12S,13R)-6-[3-[2-(3-aminophenyl)ethynyl]-2-fluorophenyl]-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: 165384832
• Molecular Formula: C36H36FNO6
• Molecular Weight: 597.68 g/mol
• Exact Mass: 597.25
• IUPAC Name: (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[2-(3-aminophenyl)ethynyl]-2-fluorophenyl]-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: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@H](c3cccc(C#Cc4cccc(N)c4)c3F)O[C@]12C(=O)CO
• InChI: InChI=1S/C36H36FNO6/c1-34-14-13-24(40)16-22(34)11-12-25-27-17-30-36(29(42)19-39,35(27,2)18-28(41)31(25)34)44-33(43-30)26-8-4-6-21(32(26)37)10-9-20-5-3-7-23(38)15-20/h3-8,13-16,25,27-28,30-31,33,39,41H,11-12,17-19,38H2,1-2H3/t25-,27-,28-,30+,31+,33-,34-,35-,36+/m0/s1
• InChIKey: KDYSKXWMDYNKMA-DHOPFMMISA-N
• XLogP: 4.41
• TPSA: 119.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.68
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[2-(3-aminophenyl)ethynyl]-2-fluorophenyl]-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,6S,8S,9S,11S,12S,13R)-6-[3-[2-(3-aminophenyl)ethynyl]-2-fluorophenyl]-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 165384832) is (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[2-(3-aminophenyl)ethynyl]-2-fluorophenyl]-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,6S,8S,9S,11S,12S,13R)-6-[3-[2-(3-aminophenyl)ethynyl]-2-fluorophenyl]-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,6S,8S,9S,11S,12S,13R)-6-[3-[2-(3-aminophenyl)ethynyl]-2-fluorophenyl]-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 C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@H](c3cccc(C#Cc4cccc(N)c4)c3F)O[C@]12C(=O)CO.

What is the InChIKey of (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[2-(3-aminophenyl)ethynyl]-2-fluorophenyl]-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 KDYSKXWMDYNKMA-DHOPFMMISA-N. The full InChI is InChI=1S/C36H36FNO6/c1-34-14-13-24(40)16-22(34)11-12-25-27-17-30-36(29(42)19-39,35(27,2)18-28(41)31(25)34)44-33(43-30)26-8-4-6-21(32(26)37)10-9-20-5-3-7-23(38)15-20/h3-8,13-16,25,27-28,30-31,33,39,41H,11-12,17-19,38H2,1-2H3/t25-,27-,28-,30+,31+,33-,34-,35-,36+/m0/s1.

What are the key properties of (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[2-(3-aminophenyl)ethynyl]-2-fluorophenyl]-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,6S,8S,9S,11S,12S,13R)-6-[3-[2-(3-aminophenyl)ethynyl]-2-fluorophenyl]-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 597.68 g/mol, XLogP of 4.41, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[2-(3-aminophenyl)ethynyl]-2-fluorophenyl]-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 165384832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).