(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-cyclohexyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one

C28H38F2O6 — CID 10185785

About (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-cyclohexyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one

(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-cyclohexyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one (PubChem CID 10185785) has the molecular formula C28H38F2O6 and a molecular weight of 508.60 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-cyclohexyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one.

Molecular Properties

• Compound Name: (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-cyclohexyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
• PubChem CID: 10185785
• Molecular Formula: C28H38F2O6
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.26
• IUPAC Name: (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-cyclohexyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
• SMILES: C[C@]12CCC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](C5CCCCC5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C28H38F2O6/c1-25-9-8-16(32)10-19(25)20(29)11-18-17-12-23-28(22(34)14-31,26(17,2)13-21(33)27(18,25)30)36-24(35-23)15-6-4-3-5-7-15/h10,15,17-18,20-21,23-24,31,33H,3-9,11-14H2,1-2H3/t17-,18-,20-,21-,23+,24+,25-,26-,27-,28+/m0/s1
• InChIKey: UEFIBURLMUYRNQ-BXQARIDOSA-N
• XLogP: 3.76
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-cyclohexyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one?

The IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-cyclohexyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one (CID 10185785) is (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-cyclohexyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one.

What is the SMILES notation for (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-cyclohexyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one?

The canonical SMILES for (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-cyclohexyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one is C[C@]12CCC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](C5CCCCC5)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)-6-cyclohexyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one?

The InChIKey is UEFIBURLMUYRNQ-BXQARIDOSA-N. The full InChI is InChI=1S/C28H38F2O6/c1-25-9-8-16(32)10-19(25)20(29)11-18-17-12-23-28(22(34)14-31,26(17,2)13-21(33)27(18,25)30)36-24(35-23)15-6-4-3-5-7-15/h10,15,17-18,20-21,23-24,31,33H,3-9,11-14H2,1-2H3/t17-,18-,20-,21-,23+,24+,25-,26-,27-,28+/m0/s1.

What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-cyclohexyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one?

(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-cyclohexyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one has a molecular weight of 508.60 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-cyclohexyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one is sourced from PubChem (CID 10185785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).