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

C37H41F3N2O17P2S-2 — CID 171745072

IUPAC[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(5-fluorothiophen-2-yl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxidophosphoryl] 2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethyl phosphate
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(F)s5)O[C@@]4(C(=O)COP(=O)([O-])OP(=O)([O-])OCCNC(=O)CCCC(=O)ON4C(=O)CCC4=O)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C37H43F3N2O17P2S/c1-34-11-10-19(43)14-22(34)23(38)15-21-20-16-27-37(35(20,2)17-25(44)36(21,34)40,57-33(56-27)24-6-7-28(39)62-24)26(45)18-55-61(52,53)59-60(50,51)54-13-12-41-29(46)4-3-5-32(49)58-42-30(47)8-9-31(42)48/h6-7,10-11,14,20-21,23,25,27,33,44H,3-5,8-9,12-13,15-18H2,1-2H3,(H,41,46)(H,50,51)(H,52,53)/p-2/t20-,21-,23-,25-,27+,33+,34-,35-,36-,37+/m0/s1
InChIKeyMLWPYPIGJKVGIQ-UJVMCTEJSA-L
MW936.74 g/mol
LogP2.42
Rot. Bonds16

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

[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(5-fluorothiophen-2-yl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxidophosphoryl] 2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethyl phosphate (PubChem CID 171745072) has the molecular formula C37H41F3N2O17P2S-2 and a molecular weight of 936.74 g/mol. Its IUPAC name is [[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(5-fluorothiophen-2-yl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxidophosphoryl] 2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethyl phosphate.

Molecular Properties

Compound Name[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(5-fluorothiophen-2-yl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxidophosphoryl] 2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethyl phosphate
PubChem CID171745072
Molecular FormulaC37H41F3N2O17P2S-2
Molecular Weight936.74 g/mol
Exact Mass936.16
IUPAC Name[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(5-fluorothiophen-2-yl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxidophosphoryl] 2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethyl phosphate
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(F)s5)O[C@@]4(C(=O)COP(=O)([O-])OP(=O)([O-])OCCNC(=O)CCCC(=O)ON4C(=O)CCC4=O)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C37H43F3N2O17P2S/c1-34-11-10-19(43)14-22(34)23(38)15-21-20-16-27-37(35(20,2)17-25(44)36(21,34)40,57-33(56-27)24-6-7-28(39)62-24)26(45)18-55-61(52,53)59-60(50,51)54-13-12-41-29(46)4-3-5-32(49)58-42-30(47)8-9-31(42)48/h6-7,10-11,14,20-21,23,25,27,33,44H,3-5,8-9,12-13,15-18H2,1-2H3,(H,41,46)(H,50,51)(H,52,53)/p-2/t20-,21-,23-,25-,27+,33+,34-,35-,36-,37+/m0/s1
InChIKeyMLWPYPIGJKVGIQ-UJVMCTEJSA-L
XLogP2.42
TPSA273.56 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.74
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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'}

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

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Related Compounds

[[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
[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate
CID 170738664
[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate
CID 176584218
2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[5-[(3-aminophenyl)methyl]thiophen-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid
CID 171745102
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[5-[(3-ethylphenyl)methyl]thiophen-2-yl]-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 174348832
5-(carbamoylamino)-N-[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]pentanamide
CID 134575559
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 170738611
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-butanoyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 149228880
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(4-fluorothiophen-3-yl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 170738622
[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 5-aminopentanoate
CID 172538152
(2S)-2-amino-N-[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]propanamide
CID 169185781
(2S)-2-amino-N-[[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-oxoethoxy]methyl]propanamide
CID 154992879

Frequently Asked Questions

What is the IUPAC name of [[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(5-fluorothiophen-2-yl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxidophosphoryl] 2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethyl phosphate?
The IUPAC name of [[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(5-fluorothiophen-2-yl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxidophosphoryl] 2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethyl phosphate (CID 171745072) is [[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(5-fluorothiophen-2-yl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxidophosphoryl] 2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethyl phosphate.
What is the SMILES notation for [[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(5-fluorothiophen-2-yl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxidophosphoryl] 2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethyl phosphate?
The canonical SMILES for [[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(5-fluorothiophen-2-yl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxidophosphoryl] 2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]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](c5ccc(F)s5)O[C@@]4(C(=O)COP(=O)([O-])OP(=O)([O-])OCCNC(=O)CCCC(=O)ON4C(=O)CCC4=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-6-(5-fluorothiophen-2-yl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxidophosphoryl] 2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethyl phosphate?
The InChIKey is MLWPYPIGJKVGIQ-UJVMCTEJSA-L. The full InChI is InChI=1S/C37H43F3N2O17P2S/c1-34-11-10-19(43)14-22(34)23(38)15-21-20-16-27-37(35(20,2)17-25(44)36(21,34)40,57-33(56-27)24-6-7-28(39)62-24)26(45)18-55-61(52,53)59-60(50,51)54-13-12-41-29(46)4-3-5-32(49)58-42-30(47)8-9-31(42)48/h6-7,10-11,14,20-21,23,25,27,33,44H,3-5,8-9,12-13,15-18H2,1-2H3,(H,41,46)(H,50,51)(H,52,53)/p-2/t20-,21-,23-,25-,27+,33+,34-,35-,36-,37+/m0/s1.
What are the key properties of [[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(5-fluorothiophen-2-yl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxidophosphoryl] 2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethyl phosphate?
[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(5-fluorothiophen-2-yl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxidophosphoryl] 2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethyl phosphate has a molecular weight of 936.74 g/mol, XLogP of 2.42, 16 rotatable bonds, 2 hydrogen bond donors, and 18 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-6-(5-fluorothiophen-2-yl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxidophosphoryl] 2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethyl phosphate is sourced from PubChem (CID 171745072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).