(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(2-methyl-4-pyridinyl)methyl]thiophen-2-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C33H35F2NO6S — CID 174348830

About (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(2-methyl-4-pyridinyl)methyl]thiophen-2-yl]-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)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(2-methyl-4-pyridinyl)methyl]thiophen-2-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 174348830) has the molecular formula C33H35F2NO6S and a molecular weight of 611.71 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(2-methyl-4-pyridinyl)methyl]thiophen-2-yl]-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)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(2-methyl-4-pyridinyl)methyl]thiophen-2-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 174348830
• Molecular Formula: C33H35F2NO6S
• Molecular Weight: 611.71 g/mol
• Exact Mass: 611.22
• IUPAC Name: (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(2-methyl-4-pyridinyl)methyl]thiophen-2-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• SMILES: Cc1cc(Cc2csc([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)c2)ccn1
• InChI: InChI=1S/C33H35F2NO6S/c1-17-8-18(5-7-36-17)9-19-10-25(43-16-19)29-41-28-13-21-22-12-24(34)23-11-20(38)4-6-30(23,2)32(22,35)26(39)14-31(21,3)33(28,42-29)27(40)15-37/h4-8,10-11,16,21-22,24,26,28-29,37,39H,9,12-15H2,1-3H3/t21-,22-,24-,26-,28+,29+,30-,31-,32-,33+/m0/s1
• InChIKey: SHPLLKIOWCORHC-UCMWRDTHSA-N
• XLogP: 4.69
• TPSA: 105.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.71
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(2-methyl-4-pyridinyl)methyl]thiophen-2-yl]-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)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(2-methyl-4-pyridinyl)methyl]thiophen-2-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 174348830) is (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(2-methyl-4-pyridinyl)methyl]thiophen-2-yl]-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)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(2-methyl-4-pyridinyl)methyl]thiophen-2-yl]-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)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(2-methyl-4-pyridinyl)methyl]thiophen-2-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is Cc1cc(Cc2csc([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)c2)ccn1.

What is the InChIKey of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(2-methyl-4-pyridinyl)methyl]thiophen-2-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The InChIKey is SHPLLKIOWCORHC-UCMWRDTHSA-N. The full InChI is InChI=1S/C33H35F2NO6S/c1-17-8-18(5-7-36-17)9-19-10-25(43-16-19)29-41-28-13-21-22-12-24(34)23-11-20(38)4-6-30(23,2)32(22,35)26(39)14-31(21,3)33(28,42-29)27(40)15-37/h4-8,10-11,16,21-22,24,26,28-29,37,39H,9,12-15H2,1-3H3/t21-,22-,24-,26-,28+,29+,30-,31-,32-,33+/m0/s1.

What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(2-methyl-4-pyridinyl)methyl]thiophen-2-yl]-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)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(2-methyl-4-pyridinyl)methyl]thiophen-2-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 611.71 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(2-methyl-4-pyridinyl)methyl]thiophen-2-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 174348830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).