[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate

C35H49F2NO9 — CID 158481984

About [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate

[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate (PubChem CID 158481984) has the molecular formula C35H49F2NO9 and a molecular weight of 665.77 g/mol. Its IUPAC name is [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate.

Molecular Properties

• Compound Name: [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate
• PubChem CID: 158481984
• Molecular Formula: C35H49F2NO9
• Molecular Weight: 665.77 g/mol
• Exact Mass: 665.34
• IUPAC Name: [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate
• SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)[C@@H](CC(=O)[C@@H](N)CO)CC(C)C)O1
• InChI: InChI=1S/C35H49F2NO9/c1-6-7-30-46-29-14-21-22-13-24(36)23-12-20(40)8-9-32(23,4)34(22,37)27(42)15-33(21,5)35(29,47-30)28(43)17-45-31(44)19(10-18(2)3)11-26(41)25(38)16-39/h8-9,12,18-19,21-22,24-25,27,29-30,39,42H,6-7,10-11,13-17,38H2,1-5H3/t19-,21+,22+,24+,25+,27+,29-,30?,32+,33+,34+,35-/m1/s1
• InChIKey: HHPYBJMFZDTVHR-MHTUWCOBSA-N
• XLogP: 3.25
• TPSA: 162.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.77
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate?

The IUPAC name of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate (CID 158481984) is [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate.

What is the SMILES notation for [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate?

The canonical SMILES for [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate is CCCC1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)[C@@H](CC(=O)[C@@H](N)CO)CC(C)C)O1.

What is the InChIKey of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate?

The InChIKey is HHPYBJMFZDTVHR-MHTUWCOBSA-N. The full InChI is InChI=1S/C35H49F2NO9/c1-6-7-30-46-29-14-21-22-13-24(36)23-12-20(40)8-9-32(23,4)34(22,37)27(42)15-33(21,5)35(29,47-30)28(43)17-45-31(44)19(10-18(2)3)11-26(41)25(38)16-39/h8-9,12,18-19,21-22,24-25,27,29-30,39,42H,6-7,10-11,13-17,38H2,1-5H3/t19-,21+,22+,24+,25+,27+,29-,30?,32+,33+,34+,35-/m1/s1.

What are the key properties of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate?

[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate has a molecular weight of 665.77 g/mol, XLogP of 3.25, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate is sourced from PubChem (CID 158481984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).