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

C36H40FNO6S — CID 165384825

About (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(2-aminophenyl)methylsulfanyl]-2-fluoro-6-methylphenyl]-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-aminophenyl)methylsulfanyl]-2-fluoro-6-methylphenyl]-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 165384825) has the molecular formula C36H40FNO6S and a molecular weight of 633.78 g/mol. Its IUPAC name is (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(2-aminophenyl)methylsulfanyl]-2-fluoro-6-methylphenyl]-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-aminophenyl)methylsulfanyl]-2-fluoro-6-methylphenyl]-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: 165384825
• Molecular Formula: C36H40FNO6S
• Molecular Weight: 633.78 g/mol
• Exact Mass: 633.26
• IUPAC Name: (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(2-aminophenyl)methylsulfanyl]-2-fluoro-6-methylphenyl]-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: Cc1ccc(SCc2ccccc2N)c(F)c1[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
• InChI: InChI=1S/C36H40FNO6S/c1-19-8-11-27(45-18-20-6-4-5-7-25(20)38)32(37)30(19)33-43-29-15-24-23-10-9-21-14-22(40)12-13-34(21,2)31(23)26(41)16-35(24,3)36(29,44-33)28(42)17-39/h4-8,11-14,23-24,26,29,31,33,39,41H,9-10,15-18,38H2,1-3H3/t23-,24-,26-,29+,31+,33-,34-,35-,36+/m0/s1
• InChIKey: XVLZSTKETUWAQQ-PQILCRECSA-N
• XLogP: 5.61
• TPSA: 119.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.78
LogP ≤ 5	5.61
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,6S,8S,9S,11S,12S,13R)-6-[3-[(2-aminophenyl)methylsulfanyl]-2-fluoro-6-methylphenyl]-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-aminophenyl)methylsulfanyl]-2-fluoro-6-methylphenyl]-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 165384825) is (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(2-aminophenyl)methylsulfanyl]-2-fluoro-6-methylphenyl]-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-aminophenyl)methylsulfanyl]-2-fluoro-6-methylphenyl]-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-aminophenyl)methylsulfanyl]-2-fluoro-6-methylphenyl]-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 Cc1ccc(SCc2ccccc2N)c(F)c1[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1.

What is the InChIKey of (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(2-aminophenyl)methylsulfanyl]-2-fluoro-6-methylphenyl]-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 XVLZSTKETUWAQQ-PQILCRECSA-N. The full InChI is InChI=1S/C36H40FNO6S/c1-19-8-11-27(45-18-20-6-4-5-7-25(20)38)32(37)30(19)33-43-29-15-24-23-10-9-21-14-22(40)12-13-34(21,2)31(23)26(41)16-35(24,3)36(29,44-33)28(42)17-39/h4-8,11-14,23-24,26,29,31,33,39,41H,9-10,15-18,38H2,1-3H3/t23-,24-,26-,29+,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-aminophenyl)methylsulfanyl]-2-fluoro-6-methylphenyl]-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-aminophenyl)methylsulfanyl]-2-fluoro-6-methylphenyl]-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 633.78 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(2-aminophenyl)methylsulfanyl]-2-fluoro-6-methylphenyl]-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 165384825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).