(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[6-[(2R)-2-(4-aminophenyl)propyl]-3-pyridinyl]-12-fluoro-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

C36H41FN2O6 — CID 161288428

About (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[6-[(2R)-2-(4-aminophenyl)propyl]-3-pyridinyl]-12-fluoro-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,12R,13S)-6-[6-[(2R)-2-(4-aminophenyl)propyl]-3-pyridinyl]-12-fluoro-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 161288428) has the molecular formula C36H41FN2O6 and a molecular weight of 616.73 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[6-[(2R)-2-(4-aminophenyl)propyl]-3-pyridinyl]-12-fluoro-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,12R,13S)-6-[6-[(2R)-2-(4-aminophenyl)propyl]-3-pyridinyl]-12-fluoro-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: 161288428
• Molecular Formula: C36H41FN2O6
• Molecular Weight: 616.73 g/mol
• Exact Mass: 616.29
• IUPAC Name: (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[6-[(2R)-2-(4-aminophenyl)propyl]-3-pyridinyl]-12-fluoro-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@H](Cc1ccc([C@@H]2O[C@@H]3C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@]4(C)[C@]3(C(=O)CO)O2)cn1)c1ccc(N)cc1
• InChI: InChI=1S/C36H41FN2O6/c1-20(21-4-8-24(38)9-5-21)14-25-10-6-22(18-39-25)32-44-31-16-28-27-11-7-23-15-26(41)12-13-33(23,2)35(27,37)29(42)17-34(28,3)36(31,45-32)30(43)19-40/h4-6,8-10,12-13,15,18,20,27-29,31-32,40,42H,7,11,14,16-17,19,38H2,1-3H3/t20-,27+,28+,29+,31-,32-,33+,34+,35+,36-/m1/s1
• InChIKey: VGAKISPZVWZNTA-QIBSVSHISA-N
• XLogP: 4.70
• TPSA: 131.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.73
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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,12R,13S)-6-[6-[(2R)-2-(4-aminophenyl)propyl]-3-pyridinyl]-12-fluoro-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,12R,13S)-6-[6-[(2R)-2-(4-aminophenyl)propyl]-3-pyridinyl]-12-fluoro-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 161288428) is (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[6-[(2R)-2-(4-aminophenyl)propyl]-3-pyridinyl]-12-fluoro-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,12R,13S)-6-[6-[(2R)-2-(4-aminophenyl)propyl]-3-pyridinyl]-12-fluoro-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,12R,13S)-6-[6-[(2R)-2-(4-aminophenyl)propyl]-3-pyridinyl]-12-fluoro-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@H](Cc1ccc([C@@H]2O[C@@H]3C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@]4(C)[C@]3(C(=O)CO)O2)cn1)c1ccc(N)cc1.

What is the InChIKey of (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[6-[(2R)-2-(4-aminophenyl)propyl]-3-pyridinyl]-12-fluoro-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 VGAKISPZVWZNTA-QIBSVSHISA-N. The full InChI is InChI=1S/C36H41FN2O6/c1-20(21-4-8-24(38)9-5-21)14-25-10-6-22(18-39-25)32-44-31-16-28-27-11-7-23-15-26(41)12-13-33(23,2)35(27,37)29(42)17-34(28,3)36(31,45-32)30(43)19-40/h4-6,8-10,12-13,15,18,20,27-29,31-32,40,42H,7,11,14,16-17,19,38H2,1-3H3/t20-,27+,28+,29+,31-,32-,33+,34+,35+,36-/m1/s1.

What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[6-[(2R)-2-(4-aminophenyl)propyl]-3-pyridinyl]-12-fluoro-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,12R,13S)-6-[6-[(2R)-2-(4-aminophenyl)propyl]-3-pyridinyl]-12-fluoro-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 616.73 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[6-[(2R)-2-(4-aminophenyl)propyl]-3-pyridinyl]-12-fluoro-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 161288428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).