(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[5-[(3-ethylphenyl)methyl]thiophen-2-yl]-12,19-difluoro-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

C35H38F2O6S — CID 174348832

About (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[5-[(3-ethylphenyl)methyl]thiophen-2-yl]-12,19-difluoro-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,19S)-6-[5-[(3-ethylphenyl)methyl]thiophen-2-yl]-12,19-difluoro-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 174348832) has the molecular formula C35H38F2O6S and a molecular weight of 624.75 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[5-[(3-ethylphenyl)methyl]thiophen-2-yl]-12,19-difluoro-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,19S)-6-[5-[(3-ethylphenyl)methyl]thiophen-2-yl]-12,19-difluoro-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: 174348832
• Molecular Formula: C35H38F2O6S
• Molecular Weight: 624.75 g/mol
• Exact Mass: 624.24
• IUPAC Name: (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[5-[(3-ethylphenyl)methyl]thiophen-2-yl]-12,19-difluoro-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: CCc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)s2)c1
• InChI: InChI=1S/C35H38F2O6S/c1-4-19-6-5-7-20(12-19)13-22-8-9-27(44-22)31-42-30-16-23-24-15-26(36)25-14-21(39)10-11-32(25,2)34(24,37)28(40)17-33(23,3)35(30,43-31)29(41)18-38/h5-12,14,23-24,26,28,30-31,38,40H,4,13,15-18H2,1-3H3/t23-,24-,26-,28-,30+,31+,32-,33-,34-,35+/m0/s1
• InChIKey: WKUFVWCXDMHNDH-KAMHTMOFSA-N
• XLogP: 5.54
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.75
LogP ≤ 5	5.54
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,12R,13S,19S)-6-[5-[(3-ethylphenyl)methyl]thiophen-2-yl]-12,19-difluoro-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,19S)-6-[5-[(3-ethylphenyl)methyl]thiophen-2-yl]-12,19-difluoro-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 174348832) is (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[5-[(3-ethylphenyl)methyl]thiophen-2-yl]-12,19-difluoro-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,19S)-6-[5-[(3-ethylphenyl)methyl]thiophen-2-yl]-12,19-difluoro-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,19S)-6-[5-[(3-ethylphenyl)methyl]thiophen-2-yl]-12,19-difluoro-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 CCc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)s2)c1.

What is the InChIKey of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[5-[(3-ethylphenyl)methyl]thiophen-2-yl]-12,19-difluoro-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 WKUFVWCXDMHNDH-KAMHTMOFSA-N. The full InChI is InChI=1S/C35H38F2O6S/c1-4-19-6-5-7-20(12-19)13-22-8-9-27(44-22)31-42-30-16-23-24-15-26(36)25-14-21(39)10-11-32(25,2)34(24,37)28(40)17-33(23,3)35(30,43-31)29(41)18-38/h5-12,14,23-24,26,28,30-31,38,40H,4,13,15-18H2,1-3H3/t23-,24-,26-,28-,30+,31+,32-,33-,34-,35+/m0/s1.

What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[5-[(3-ethylphenyl)methyl]thiophen-2-yl]-12,19-difluoro-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,19S)-6-[5-[(3-ethylphenyl)methyl]thiophen-2-yl]-12,19-difluoro-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 624.75 g/mol, XLogP of 5.54, 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,12R,13S,19S)-6-[5-[(3-ethylphenyl)methyl]thiophen-2-yl]-12,19-difluoro-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 174348832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).