[(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] pentanoate

C29H39FO7 — CID 23623647

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] pentanoate

[(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] pentanoate (PubChem CID 23623647) has the molecular formula C29H39FO7 and a molecular weight of 518.62 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] pentanoate.

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] pentanoate
• PubChem CID: 23623647
• Molecular Formula: C29H39FO7
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.27
• 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] pentanoate
• SMILES: CCCCC(=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/C29H39FO7/c1-6-7-8-24(34)35-23-15-27(5)20(14-22-29(27,21(33)16-31)37-25(2,3)36-22)19-10-9-17-13-18(32)11-12-26(17,4)28(19,23)30/h11-13,19-20,22-23,31H,6-10,14-16H2,1-5H3/t19-,20-,22+,23-,26-,27-,28-,29+/m0/s1
• InChIKey: DZCZMMXDSAWAFB-XLDFGOTHSA-N
• XLogP: 4.16
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	4.16
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] pentanoate?

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] pentanoate (CID 23623647) 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] pentanoate.

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] pentanoate?

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] pentanoate is CCCCC(=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] pentanoate?

The InChIKey is DZCZMMXDSAWAFB-XLDFGOTHSA-N. The full InChI is InChI=1S/C29H39FO7/c1-6-7-8-24(34)35-23-15-27(5)20(14-22-29(27,21(33)16-31)37-25(2,3)36-22)19-10-9-17-13-18(32)11-12-26(17,4)28(19,23)30/h11-13,19-20,22-23,31H,6-10,14-16H2,1-5H3/t19-,20-,22+,23-,26-,27-,28-,29+/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] pentanoate?

[(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] pentanoate has a molecular weight of 518.62 g/mol, XLogP of 4.16, 6 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] pentanoate is sourced from PubChem (CID 23623647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).