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

C36H38FNO6 — CID 134491727

About (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]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,6R,8S,9S,11S,12R,13S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]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 134491727) has the molecular formula C36H38FNO6 and a molecular weight of 599.70 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]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,6R,8S,9S,11S,12R,13S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]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: 134491727
• Molecular Formula: C36H38FNO6
• Molecular Weight: 599.70 g/mol
• Exact Mass: 599.27
• IUPAC Name: (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]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@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(/C=C/c6cccc(N)c6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C36H38FNO6/c1-33-15-14-26(40)17-24(33)12-13-27-28-18-31-36(30(42)20-39,34(28,2)19-29(41)35(27,33)37)44-32(43-31)23-10-8-21(9-11-23)6-7-22-4-3-5-25(38)16-22/h3-11,14-17,27-29,31-32,39,41H,12-13,18-20,38H2,1-2H3/b7-6+/t27-,28-,29-,31+,32+,33-,34-,35-,36+/m0/s1
• InChIKey: YFWMBOKGRZNXCB-AGNYGXEZSA-N
• XLogP: 5.13
• 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	599.70
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]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,6R,8S,9S,11S,12R,13S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]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 134491727) is (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]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,6R,8S,9S,11S,12R,13S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]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,6R,8S,9S,11S,12R,13S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]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@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(/C=C/c6cccc(N)c6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]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 YFWMBOKGRZNXCB-AGNYGXEZSA-N. The full InChI is InChI=1S/C36H38FNO6/c1-33-15-14-26(40)17-24(33)12-13-27-28-18-31-36(30(42)20-39,34(28,2)19-29(41)35(27,33)37)44-32(43-31)23-10-8-21(9-11-23)6-7-22-4-3-5-25(38)16-22/h3-11,14-17,27-29,31-32,39,41H,12-13,18-20,38H2,1-2H3/b7-6+/t27-,28-,29-,31+,32+,33-,34-,35-,36+/m0/s1.

What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]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,6R,8S,9S,11S,12R,13S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]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 599.70 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]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 134491727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).