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

C29H38F2N2O7 — CID 139308512

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

[2-[(1S,2R,4R,8S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-13-methyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] piperazine-1-carboxylate (PubChem CID 139308512) has the molecular formula C29H38F2N2O7 and a molecular weight of 564.63 g/mol. Its IUPAC name is [2-[(1S,2R,4R,8S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-13-methyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [2-[(1S,2R,4R,8S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-13-methyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] piperazine-1-carboxylate
• PubChem CID: 139308512
• Molecular Formula: C29H38F2N2O7
• Molecular Weight: 564.63 g/mol
• Exact Mass: 564.26
• IUPAC Name: [2-[(1S,2R,4R,8S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-13-methyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] piperazine-1-carboxylate
• SMILES: CCCC1O[C@@H]2C[C@@H]3C(C[C@H](O)[C@@]4(F)[C@H]3C[C@H](F)C3=CC(=O)C=C[C@@]34C)[C@]2(C(=O)COC(=O)N2CCNCC2)O1
• InChI: InChI=1S/C29H38F2N2O7/c1-3-4-25-39-24-12-17-18(28(24,40-25)23(36)15-38-26(37)33-9-7-32-8-10-33)14-22(35)29(31)19(17)13-21(30)20-11-16(34)5-6-27(20,29)2/h5-6,11,17-19,21-22,24-25,32,35H,3-4,7-10,12-15H2,1-2H3/t17-,18?,19+,21+,22+,24-,25?,27+,28-,29+/m1/s1
• InChIKey: KANWSJMYPKKJGN-PVSHVZKISA-N
• XLogP: 2.42
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.63
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [2-[(1S,2R,4R,8S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-13-methyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] piperazine-1-carboxylate (CID 139308512) is [2-[(1S,2R,4R,8S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-13-methyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] piperazine-1-carboxylate.

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

The canonical SMILES for [2-[(1S,2R,4R,8S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-13-methyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] piperazine-1-carboxylate is CCCC1O[C@@H]2C[C@@H]3C(C[C@H](O)[C@@]4(F)[C@H]3C[C@H](F)C3=CC(=O)C=C[C@@]34C)[C@]2(C(=O)COC(=O)N2CCNCC2)O1.

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

The InChIKey is KANWSJMYPKKJGN-PVSHVZKISA-N. The full InChI is InChI=1S/C29H38F2N2O7/c1-3-4-25-39-24-12-17-18(28(24,40-25)23(36)15-38-26(37)33-9-7-32-8-10-33)14-22(35)29(31)19(17)13-21(30)20-11-16(34)5-6-27(20,29)2/h5-6,11,17-19,21-22,24-25,32,35H,3-4,7-10,12-15H2,1-2H3/t17-,18?,19+,21+,22+,24-,25?,27+,28-,29+/m1/s1.

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

[2-[(1S,2R,4R,8S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-13-methyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] piperazine-1-carboxylate has a molecular weight of 564.63 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2R,4R,8S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-13-methyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] piperazine-1-carboxylate is sourced from PubChem (CID 139308512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).