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

C37H41FO6S — CID 167698298

About (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[2-fluoro-4-methyl-3-[(3-methylphenyl)methylsulfanyl]phenyl]-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,12S,13R)-6-[2-fluoro-4-methyl-3-[(3-methylphenyl)methylsulfanyl]phenyl]-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 167698298) has the molecular formula C37H41FO6S and a molecular weight of 632.79 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[2-fluoro-4-methyl-3-[(3-methylphenyl)methylsulfanyl]phenyl]-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,12S,13R)-6-[2-fluoro-4-methyl-3-[(3-methylphenyl)methylsulfanyl]phenyl]-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: 167698298
• Molecular Formula: C37H41FO6S
• Molecular Weight: 632.79 g/mol
• Exact Mass: 632.26
• IUPAC Name: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[2-fluoro-4-methyl-3-[(3-methylphenyl)methylsulfanyl]phenyl]-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: Cc1cccc(CSc2c(C)ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)c2F)c1
• InChI: InChI=1S/C37H41FO6S/c1-20-6-5-7-22(14-20)19-45-33-21(2)8-10-26(32(33)38)34-43-30-16-27-25-11-9-23-15-24(40)12-13-35(23,3)31(25)28(41)17-36(27,4)37(30,44-34)29(42)18-39/h5-8,10,12-15,25,27-28,30-31,34,39,41H,9,11,16-19H2,1-4H3/t25-,27-,28-,30+,31+,34+,35-,36-,37+/m0/s1
• InChIKey: VKHOLASOPUVASG-OONIPDAESA-N
• XLogP: 6.34
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.79
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[2-fluoro-4-methyl-3-[(3-methylphenyl)methylsulfanyl]phenyl]-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,12S,13R)-6-[2-fluoro-4-methyl-3-[(3-methylphenyl)methylsulfanyl]phenyl]-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 167698298) is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[2-fluoro-4-methyl-3-[(3-methylphenyl)methylsulfanyl]phenyl]-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,12S,13R)-6-[2-fluoro-4-methyl-3-[(3-methylphenyl)methylsulfanyl]phenyl]-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,12S,13R)-6-[2-fluoro-4-methyl-3-[(3-methylphenyl)methylsulfanyl]phenyl]-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 Cc1cccc(CSc2c(C)ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)c2F)c1.

What is the InChIKey of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[2-fluoro-4-methyl-3-[(3-methylphenyl)methylsulfanyl]phenyl]-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 VKHOLASOPUVASG-OONIPDAESA-N. The full InChI is InChI=1S/C37H41FO6S/c1-20-6-5-7-22(14-20)19-45-33-21(2)8-10-26(32(33)38)34-43-30-16-27-25-11-9-23-15-24(40)12-13-35(23,3)31(25)28(41)17-36(27,4)37(30,44-34)29(42)18-39/h5-8,10,12-15,25,27-28,30-31,34,39,41H,9,11,16-19H2,1-4H3/t25-,27-,28-,30+,31+,34+,35-,36-,37+/m0/s1.

What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[2-fluoro-4-methyl-3-[(3-methylphenyl)methylsulfanyl]phenyl]-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,12S,13R)-6-[2-fluoro-4-methyl-3-[(3-methylphenyl)methylsulfanyl]phenyl]-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 632.79 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[2-fluoro-4-methyl-3-[(3-methylphenyl)methylsulfanyl]phenyl]-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 167698298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).