[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] 3,3-dimethylbutanoate

C30H41FO7 — CID 146314370

About [(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] 3,3-dimethylbutanoate

[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] 3,3-dimethylbutanoate (PubChem CID 146314370) has the molecular formula C30H41FO7 and a molecular weight of 532.65 g/mol. Its IUPAC name is [(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] 3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] 3,3-dimethylbutanoate
• PubChem CID: 146314370
• Molecular Formula: C30H41FO7
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.28
• IUPAC Name: [(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] 3,3-dimethylbutanoate
• SMILES: CC(C)(C)CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@H]3OC(C)(C)O[C@]32C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F
• InChI: InChI=1S/C30H41FO7/c1-25(2,3)15-24(35)36-23-14-28(7)20(13-22-30(28,21(34)16-32)38-26(4,5)37-22)19-9-8-17-12-18(33)10-11-27(17,6)29(19,23)31/h10-12,19-20,22-23,32H,8-9,13-16H2,1-7H3/t19-,20-,22+,23-,27-,28-,29-,30+/m0/s1
• InChIKey: KPSYLBYIDXBJHN-XKOBOETGSA-N
• XLogP: 4.41
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] 3,3-dimethylbutanoate?

The IUPAC name of [(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] 3,3-dimethylbutanoate (CID 146314370) is [(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] 3,3-dimethylbutanoate.

What is the SMILES notation for [(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] 3,3-dimethylbutanoate?

The canonical SMILES for [(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] 3,3-dimethylbutanoate is CC(C)(C)CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@H]3OC(C)(C)O[C@]32C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F.

What is the InChIKey of [(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] 3,3-dimethylbutanoate?

The InChIKey is KPSYLBYIDXBJHN-XKOBOETGSA-N. The full InChI is InChI=1S/C30H41FO7/c1-25(2,3)15-24(35)36-23-14-28(7)20(13-22-30(28,21(34)16-32)38-26(4,5)37-22)19-9-8-17-12-18(33)10-11-27(17,6)29(19,23)31/h10-12,19-20,22-23,32H,8-9,13-16H2,1-7H3/t19-,20-,22+,23-,27-,28-,29-,30+/m0/s1.

What are the key properties of [(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] 3,3-dimethylbutanoate?

[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] 3,3-dimethylbutanoate has a molecular weight of 532.65 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] 3,3-dimethylbutanoate is sourced from PubChem (CID 146314370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).