(1S,2S,4S,8R,9S,11S,12S,13R,19S)-6-butan-2-yl-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13-tetramethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C28H40FNO5 — CID 129233281

About (1S,2S,4S,8R,9S,11S,12S,13R,19S)-6-butan-2-yl-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13-tetramethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2S,4S,8R,9S,11S,12S,13R,19S)-6-butan-2-yl-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13-tetramethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 129233281) has the molecular formula C28H40FNO5 and a molecular weight of 489.63 g/mol. Its IUPAC name is (1S,2S,4S,8R,9S,11S,12S,13R,19S)-6-butan-2-yl-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13-tetramethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

• Compound Name: (1S,2S,4S,8R,9S,11S,12S,13R,19S)-6-butan-2-yl-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13-tetramethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 129233281
• Molecular Formula: C28H40FNO5
• Molecular Weight: 489.63 g/mol
• Exact Mass: 489.29
• IUPAC Name: (1S,2S,4S,8R,9S,11S,12S,13R,19S)-6-butan-2-yl-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13-tetramethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• SMILES: CCC(C)N1C[C@@H]2C[C@@]3(C)[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(C)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
• InChI: InChI=1S/C28H40FNO5/c1-7-16(2)30-14-17-12-25(4)21-11-20(29)19-10-18(32)8-9-24(19,3)27(21,6)22(33)13-26(25,5)28(17,35-30)23(34)15-31/h8-10,16-17,20-22,31,33H,7,11-15H2,1-6H3/t16?,17-,20-,21-,22-,24-,25-,26-,27+,28-/m0/s1
• InChIKey: OOOUILHZLQALLP-XQQCBZONSA-N
• XLogP: 3.57
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.63
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,8R,9S,11S,12S,13R,19S)-6-butan-2-yl-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13-tetramethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The IUPAC name of (1S,2S,4S,8R,9S,11S,12S,13R,19S)-6-butan-2-yl-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13-tetramethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 129233281) is (1S,2S,4S,8R,9S,11S,12S,13R,19S)-6-butan-2-yl-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13-tetramethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

What is the SMILES notation for (1S,2S,4S,8R,9S,11S,12S,13R,19S)-6-butan-2-yl-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13-tetramethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The canonical SMILES for (1S,2S,4S,8R,9S,11S,12S,13R,19S)-6-butan-2-yl-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13-tetramethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CCC(C)N1C[C@@H]2C[C@@]3(C)[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(C)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1.

What is the InChIKey of (1S,2S,4S,8R,9S,11S,12S,13R,19S)-6-butan-2-yl-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13-tetramethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The InChIKey is OOOUILHZLQALLP-XQQCBZONSA-N. The full InChI is InChI=1S/C28H40FNO5/c1-7-16(2)30-14-17-12-25(4)21-11-20(29)19-10-18(32)8-9-24(19,3)27(21,6)22(33)13-26(25,5)28(17,35-30)23(34)15-31/h8-10,16-17,20-22,31,33H,7,11-15H2,1-6H3/t16?,17-,20-,21-,22-,24-,25-,26-,27+,28-/m0/s1.

What are the key properties of (1S,2S,4S,8R,9S,11S,12S,13R,19S)-6-butan-2-yl-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13-tetramethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

(1S,2S,4S,8R,9S,11S,12S,13R,19S)-6-butan-2-yl-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13-tetramethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 489.63 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4S,8R,9S,11S,12S,13R,19S)-6-butan-2-yl-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13-tetramethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 129233281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).