[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxidophosphoryl] 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl phosphate

C36H38F2N2O15P2-2 — CID 171745028

About [[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxidophosphoryl] 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl phosphate

[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxidophosphoryl] 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl phosphate (PubChem CID 171745028) has the molecular formula C36H38F2N2O15P2-2 and a molecular weight of 838.64 g/mol. Its IUPAC name is [[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxidophosphoryl] 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl phosphate.

Molecular Properties

• Compound Name: [[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxidophosphoryl] 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl phosphate
• PubChem CID: 171745028
• Molecular Formula: C36H38F2N2O15P2-2
• Molecular Weight: 838.64 g/mol
• Exact Mass: 838.17
• IUPAC Name: [[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxidophosphoryl] 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl phosphate
• SMILES: C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccccc5)O[C@@]4(C(=O)COP(=O)([O-])OP(=O)([O-])OCCNC(=O)CN4C(=O)C=CC4=O)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C36H40F2N2O15P2/c1-33-11-10-21(41)14-24(33)25(37)15-23-22-16-28-36(34(22,2)17-26(42)35(23,33)38,54-32(53-28)20-6-4-3-5-7-20)27(43)19-52-57(49,50)55-56(47,48)51-13-12-39-29(44)18-40-30(45)8-9-31(40)46/h3-11,14,22-23,25-26,28,32,42H,12-13,15-19H2,1-2H3,(H,39,44)(H,47,48)(H,49,50)/p-2/t22-,23-,25-,26-,28+,32+,33-,34-,35-,36+/m0/s1
• InChIKey: IEVLQHGBTVEEMF-QQWROJOQSA-L
• XLogP: 1.37
• TPSA: 247.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.64
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxidophosphoryl] 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl phosphate?

The IUPAC name of [[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxidophosphoryl] 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl phosphate (CID 171745028) is [[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxidophosphoryl] 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl phosphate.

What is the SMILES notation for [[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxidophosphoryl] 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl phosphate?

The canonical SMILES for [[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxidophosphoryl] 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl phosphate is C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccccc5)O[C@@]4(C(=O)COP(=O)([O-])OP(=O)([O-])OCCNC(=O)CN4C(=O)C=CC4=O)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of [[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxidophosphoryl] 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl phosphate?

The InChIKey is IEVLQHGBTVEEMF-QQWROJOQSA-L. The full InChI is InChI=1S/C36H40F2N2O15P2/c1-33-11-10-21(41)14-24(33)25(37)15-23-22-16-28-36(34(22,2)17-26(42)35(23,33)38,54-32(53-28)20-6-4-3-5-7-20)27(43)19-52-57(49,50)55-56(47,48)51-13-12-39-29(44)18-40-30(45)8-9-31(40)46/h3-11,14,22-23,25-26,28,32,42H,12-13,15-19H2,1-2H3,(H,39,44)(H,47,48)(H,49,50)/p-2/t22-,23-,25-,26-,28+,32+,33-,34-,35-,36+/m0/s1.

What are the key properties of [[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxidophosphoryl] 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl phosphate?

[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxidophosphoryl] 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl phosphate has a molecular weight of 838.64 g/mol, XLogP of 1.37, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxidophosphoryl] 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl phosphate is sourced from PubChem (CID 171745028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).