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

C35H38FNO6 — CID 165172402

About (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[(4-aminophenyl)methyl]-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-[4-[(4-aminophenyl)methyl]-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 165172402) has the molecular formula C35H38FNO6 and a molecular weight of 587.69 g/mol. Its IUPAC name is (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[(4-aminophenyl)methyl]-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-[4-[(4-aminophenyl)methyl]-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: 165172402
• Molecular Formula: C35H38FNO6
• Molecular Weight: 587.69 g/mol
• Exact Mass: 587.27
• IUPAC Name: (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[(4-aminophenyl)methyl]-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](c3ccc(Cc4ccc(N)cc4)cc3F)O[C@]12C(=O)CO
• InChI: InChI=1S/C35H38FNO6/c1-33-12-11-23(39)15-21(33)6-10-24-26-16-30-35(29(41)18-38,34(26,2)17-28(40)31(24)33)43-32(42-30)25-9-5-20(14-27(25)36)13-19-3-7-22(37)8-4-19/h3-5,7-9,11-12,14-15,24,26,28,30-32,38,40H,6,10,13,16-18,37H2,1-2H3/t24-,26-,28-,30+,31+,32-,33-,34-,35+/m0/s1
• InChIKey: QAHXOBJQVWVUFL-RNIPZEFNSA-N
• XLogP: 4.60
• TPSA: 119.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.69
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[(4-aminophenyl)methyl]-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-[4-[(4-aminophenyl)methyl]-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 165172402) is (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[(4-aminophenyl)methyl]-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-[4-[(4-aminophenyl)methyl]-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-[4-[(4-aminophenyl)methyl]-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](c3ccc(Cc4ccc(N)cc4)cc3F)O[C@]12C(=O)CO.

What is the InChIKey of (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[(4-aminophenyl)methyl]-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 QAHXOBJQVWVUFL-RNIPZEFNSA-N. The full InChI is InChI=1S/C35H38FNO6/c1-33-12-11-23(39)15-21(33)6-10-24-26-16-30-35(29(41)18-38,34(26,2)17-28(40)31(24)33)43-32(42-30)25-9-5-20(14-27(25)36)13-19-3-7-22(37)8-4-19/h3-5,7-9,11-12,14-15,24,26,28,30-32,38,40H,6,10,13,16-18,37H2,1-2H3/t24-,26-,28-,30+,31+,32-,33-,34-,35+/m0/s1.

What are the key properties of (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[(4-aminophenyl)methyl]-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-[4-[(4-aminophenyl)methyl]-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 587.69 g/mol, XLogP of 4.60, 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,12S,13R)-6-[4-[(4-aminophenyl)methyl]-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 165172402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).