(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[[3-(hydroxymethyl)phenyl]methyl]pyrrol-3-yl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C34H37F2NO7 — CID 174274461

About (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[[3-(hydroxymethyl)phenyl]methyl]pyrrol-3-yl]-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)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[[3-(hydroxymethyl)phenyl]methyl]pyrrol-3-yl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 174274461) has the molecular formula C34H37F2NO7 and a molecular weight of 609.67 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[[3-(hydroxymethyl)phenyl]methyl]pyrrol-3-yl]-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)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[[3-(hydroxymethyl)phenyl]methyl]pyrrol-3-yl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 174274461
• Molecular Formula: C34H37F2NO7
• Molecular Weight: 609.67 g/mol
• Exact Mass: 609.25
• IUPAC Name: (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[[3-(hydroxymethyl)phenyl]methyl]pyrrol-3-yl]-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=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccn(Cc6cccc(CO)c6)c5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C34H37F2NO7/c1-31-8-6-22(40)11-25(31)26(35)12-24-23-13-29-34(28(42)18-39,32(23,2)14-27(41)33(24,31)36)44-30(43-29)21-7-9-37(16-21)15-19-4-3-5-20(10-19)17-38/h3-11,16,23-24,26-27,29-30,38-39,41H,12-15,17-18H2,1-2H3/t23-,24-,26-,27-,29+,30+,31-,32-,33-,34+/m0/s1
• InChIKey: ITIXWPPXQCPSCJ-APTODLHGSA-N
• XLogP: 3.67
• TPSA: 118.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.67
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
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)-6-[1-[[3-(hydroxymethyl)phenyl]methyl]pyrrol-3-yl]-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)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[[3-(hydroxymethyl)phenyl]methyl]pyrrol-3-yl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 174274461) is (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[[3-(hydroxymethyl)phenyl]methyl]pyrrol-3-yl]-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)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[[3-(hydroxymethyl)phenyl]methyl]pyrrol-3-yl]-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)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[[3-(hydroxymethyl)phenyl]methyl]pyrrol-3-yl]-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=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccn(Cc6cccc(CO)c6)c5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[[3-(hydroxymethyl)phenyl]methyl]pyrrol-3-yl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The InChIKey is ITIXWPPXQCPSCJ-APTODLHGSA-N. The full InChI is InChI=1S/C34H37F2NO7/c1-31-8-6-22(40)11-25(31)26(35)12-24-23-13-29-34(28(42)18-39,32(23,2)14-27(41)33(24,31)36)44-30(43-29)21-7-9-37(16-21)15-19-4-3-5-20(10-19)17-38/h3-11,16,23-24,26-27,29-30,38-39,41H,12-15,17-18H2,1-2H3/t23-,24-,26-,27-,29+,30+,31-,32-,33-,34+/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)-6-[1-[[3-(hydroxymethyl)phenyl]methyl]pyrrol-3-yl]-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)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[[3-(hydroxymethyl)phenyl]methyl]pyrrol-3-yl]-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 609.67 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 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)-6-[1-[[3-(hydroxymethyl)phenyl]methyl]pyrrol-3-yl]-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 174274461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).