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

C36H40FNO6 — CID 139443556

About (1S,2S,4R,6S,8S,9S,11S,12R,13S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]phenyl]-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,6S,8S,9S,11S,12R,13S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]phenyl]-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 139443556) has the molecular formula C36H40FNO6 and a molecular weight of 601.72 g/mol. Its IUPAC name is (1S,2S,4R,6S,8S,9S,11S,12R,13S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]phenyl]-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,6S,8S,9S,11S,12R,13S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]phenyl]-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: 139443556
• Molecular Formula: C36H40FNO6
• Molecular Weight: 601.72 g/mol
• Exact Mass: 601.28
• IUPAC Name: (1S,2S,4R,6S,8S,9S,11S,12R,13S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]phenyl]-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](c1ccc([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)cc1)c1cccc(N)c1
• InChI: InChI=1S/C36H40FNO6/c1-20(23-5-4-6-25(38)15-23)21-7-9-22(10-8-21)32-43-31-17-28-27-12-11-24-16-26(40)13-14-33(24,2)35(27,37)29(41)18-34(28,3)36(31,44-32)30(42)19-39/h4-10,13-16,20,27-29,31-32,39,41H,11-12,17-19,38H2,1-3H3/t20-,27-,28-,29-,31+,32-,33-,34-,35-,36+/m0/s1
• InChIKey: PGMXYGOWIGREME-WWSMJSPLSA-N
• XLogP: 5.12
• TPSA: 119.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.72
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6S,8S,9S,11S,12R,13S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]phenyl]-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,6S,8S,9S,11S,12R,13S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]phenyl]-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 139443556) is (1S,2S,4R,6S,8S,9S,11S,12R,13S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]phenyl]-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,6S,8S,9S,11S,12R,13S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]phenyl]-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,6S,8S,9S,11S,12R,13S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]phenyl]-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](c1ccc([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)cc1)c1cccc(N)c1.

What is the InChIKey of (1S,2S,4R,6S,8S,9S,11S,12R,13S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]phenyl]-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 PGMXYGOWIGREME-WWSMJSPLSA-N. The full InChI is InChI=1S/C36H40FNO6/c1-20(23-5-4-6-25(38)15-23)21-7-9-22(10-8-21)32-43-31-17-28-27-12-11-24-16-26(40)13-14-33(24,2)35(27,37)29(41)18-34(28,3)36(31,44-32)30(42)19-39/h4-10,13-16,20,27-29,31-32,39,41H,11-12,17-19,38H2,1-3H3/t20-,27-,28-,29-,31+,32-,33-,34-,35-,36+/m0/s1.

What are the key properties of (1S,2S,4R,6S,8S,9S,11S,12R,13S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]phenyl]-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,6S,8S,9S,11S,12R,13S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]phenyl]-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 601.72 g/mol, XLogP of 5.12, 5 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,12R,13S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]phenyl]-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 139443556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).