[2-[(1S,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] 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-methylpropanoate

C35H50F2N2O8 — CID 139308615

About [2-[(1S,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] 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-methylpropanoate

[2-[(1S,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] 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-methylpropanoate (PubChem CID 139308615) has the molecular formula C35H50F2N2O8 and a molecular weight of 664.79 g/mol. Its IUPAC name is [2-[(1S,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] 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[(1S,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] 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-methylpropanoate
• PubChem CID: 139308615
• Molecular Formula: C35H50F2N2O8
• Molecular Weight: 664.79 g/mol
• Exact Mass: 664.35
• IUPAC Name: [2-[(1S,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] 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-methylpropanoate
• SMILES: CCCC1O[C@@H]2CC3[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(C)(C)NC(=O)[C@@H](N)CC(C)C)O1
• InChI: InChI=1S/C35H50F2N2O8/c1-8-9-28-46-27-15-20-21-14-23(36)22-13-19(40)10-11-32(22,6)34(21,37)25(41)16-33(20,7)35(27,47-28)26(42)17-45-30(44)31(4,5)39-29(43)24(38)12-18(2)3/h10-11,13,18,20-21,23-25,27-28,41H,8-9,12,14-17,38H2,1-7H3,(H,39,43)/t20?,21-,23-,24-,25-,27+,28?,32-,33-,34-,35+/m0/s1
• InChIKey: FEDVVOPXZVTAEU-PQTAMSEDSA-N
• XLogP: 3.58
• TPSA: 154.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.79
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,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] 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-methylpropanoate?

The IUPAC name of [2-[(1S,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] 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-methylpropanoate (CID 139308615) is [2-[(1S,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] 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-methylpropanoate.

What is the SMILES notation for [2-[(1S,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] 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-methylpropanoate?

The canonical SMILES for [2-[(1S,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] 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-methylpropanoate is CCCC1O[C@@H]2CC3[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(C)(C)NC(=O)[C@@H](N)CC(C)C)O1.

What is the InChIKey of [2-[(1S,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] 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-methylpropanoate?

The InChIKey is FEDVVOPXZVTAEU-PQTAMSEDSA-N. The full InChI is InChI=1S/C35H50F2N2O8/c1-8-9-28-46-27-15-20-21-14-23(36)22-13-19(40)10-11-32(22,6)34(21,37)25(41)16-33(20,7)35(27,47-28)26(42)17-45-30(44)31(4,5)39-29(43)24(38)12-18(2)3/h10-11,13,18,20-21,23-25,27-28,41H,8-9,12,14-17,38H2,1-7H3,(H,39,43)/t20?,21-,23-,24-,25-,27+,28?,32-,33-,34-,35+/m0/s1.

What are the key properties of [2-[(1S,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] 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-methylpropanoate?

[2-[(1S,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] 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-methylpropanoate has a molecular weight of 664.79 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,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] 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 139308615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).