[34-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-36,36-difluoro-2,31,37,38-tetramethyl-6,14,17,20,27-pentaoxo-15-(sulfomethyl)-7,13,16,26,32-pentaza-1-azonia-36-boranuidatetracyclo[30.3.1.13,35.130,33]octatriaconta-1,3(37),30,33(38),34-pentaen-18-yl]methanesulfonic acid

C48H62BF2N7O15S2 — CID 158030466

IUPAC[34-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-36,36-difluoro-2,31,37,38-tetramethyl-6,14,17,20,27-pentaoxo-15-(sulfomethyl)-7,13,16,26,32-pentaza-1-azonia-36-boranuidatetracyclo[30.3.1.13,35.130,33]octatriaconta-1,3(37),30,33(38),34-pentaen-18-yl]methanesulfonic acid
SMILESCC1=C2CCC(=O)NCCCCCNC(=O)C(CS(=O)(=O)O)NC(=O)C(CS(=O)(=O)O)CC(=O)CCCCCNC(=O)CCc3c(C)c4n(c3C)[B-](F)(F)[N+](=C2C)C1=C4c1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C48H62BF2N7O15S2/c1-28-36-16-18-39(60)52-22-8-5-7-11-35(59)25-34(26-74(67,68)69)46(64)55-38(27-75(70,71)72)47(65)54-24-10-6-9-23-53-40(61)19-17-37-29(2)45-43(44(28)56(30(36)3)49(50,51)57(45)31(37)4)32-12-14-33(15-13-32)48(66)73-58-41(62)20-21-42(58)63/h12-15,34,38H,5-11,16-27H2,1-4H3,(H,52,60)(H,53,61)(H,54,65)(H,55,64)(H,67,68,69)(H,70,71,72)
InChIKeyFHCRZYOTIKFYPC-UHFFFAOYSA-N
MW1090.00 g/mol
LogP2.77
Rot. Bonds7

About [34-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-36,36-difluoro-2,31,37,38-tetramethyl-6,14,17,20,27-pentaoxo-15-(sulfomethyl)-7,13,16,26,32-pentaza-1-azonia-36-boranuidatetracyclo[30.3.1.13,35.130,33]octatriaconta-1,3(37),30,33(38),34-pentaen-18-yl]methanesulfonic acid

[34-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-36,36-difluoro-2,31,37,38-tetramethyl-6,14,17,20,27-pentaoxo-15-(sulfomethyl)-7,13,16,26,32-pentaza-1-azonia-36-boranuidatetracyclo[30.3.1.13,35.130,33]octatriaconta-1,3(37),30,33(38),34-pentaen-18-yl]methanesulfonic acid (PubChem CID 158030466) has the molecular formula C48H62BF2N7O15S2 and a molecular weight of 1090.00 g/mol. Its IUPAC name is [34-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-36,36-difluoro-2,31,37,38-tetramethyl-6,14,17,20,27-pentaoxo-15-(sulfomethyl)-7,13,16,26,32-pentaza-1-azonia-36-boranuidatetracyclo[30.3.1.13,35.130,33]octatriaconta-1,3(37),30,33(38),34-pentaen-18-yl]methanesulfonic acid.

Molecular Properties

Compound Name[34-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-36,36-difluoro-2,31,37,38-tetramethyl-6,14,17,20,27-pentaoxo-15-(sulfomethyl)-7,13,16,26,32-pentaza-1-azonia-36-boranuidatetracyclo[30.3.1.13,35.130,33]octatriaconta-1,3(37),30,33(38),34-pentaen-18-yl]methanesulfonic acid
PubChem CID158030466
Molecular FormulaC48H62BF2N7O15S2
Molecular Weight1090.00 g/mol
Exact Mass1089.38
IUPAC Name[34-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-36,36-difluoro-2,31,37,38-tetramethyl-6,14,17,20,27-pentaoxo-15-(sulfomethyl)-7,13,16,26,32-pentaza-1-azonia-36-boranuidatetracyclo[30.3.1.13,35.130,33]octatriaconta-1,3(37),30,33(38),34-pentaen-18-yl]methanesulfonic acid
SMILESCC1=C2CCC(=O)NCCCCCNC(=O)C(CS(=O)(=O)O)NC(=O)C(CS(=O)(=O)O)CC(=O)CCCCCNC(=O)CCc3c(C)c4n(c3C)[B-](F)(F)[N+](=C2C)C1=C4c1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C48H62BF2N7O15S2/c1-28-36-16-18-39(60)52-22-8-5-7-11-35(59)25-34(26-74(67,68)69)46(64)55-38(27-75(70,71)72)47(65)54-24-10-6-9-23-53-40(61)19-17-37-29(2)45-43(44(28)56(30(36)3)49(50,51)57(45)31(37)4)32-12-14-33(15-13-32)48(66)73-58-41(62)20-21-42(58)63/h12-15,34,38H,5-11,16-27H2,1-4H3,(H,52,60)(H,53,61)(H,54,65)(H,55,64)(H,67,68,69)(H,70,71,72)
InChIKeyFHCRZYOTIKFYPC-UHFFFAOYSA-N
XLogP2.77
TPSA313.83 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001090.00
LogP ≤ 52.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [34-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-36,36-difluoro-2,31,37,38-tetramethyl-6,14,17,20,27-pentaoxo-15-(sulfomethyl)-7,13,16,26,32-pentaza-1-azonia-36-boranuidatetracyclo[30.3.1.13,35.130,33]octatriaconta-1,3(37),30,33(38),34-pentaen-18-yl]methanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [34-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-36,36-difluoro-2,31,37,38-tetramethyl-6,14,17,20,27-pentaoxo-15-(sulfomethyl)-7,13,16,26,32-pentaza-1-azonia-36-boranuidatetracyclo[30.3.1.13,35.130,33]octatriaconta-1,3(37),30,33(38),34-pentaen-18-yl]methanesulfonic acid?
The IUPAC name of [34-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-36,36-difluoro-2,31,37,38-tetramethyl-6,14,17,20,27-pentaoxo-15-(sulfomethyl)-7,13,16,26,32-pentaza-1-azonia-36-boranuidatetracyclo[30.3.1.13,35.130,33]octatriaconta-1,3(37),30,33(38),34-pentaen-18-yl]methanesulfonic acid (CID 158030466) is [34-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-36,36-difluoro-2,31,37,38-tetramethyl-6,14,17,20,27-pentaoxo-15-(sulfomethyl)-7,13,16,26,32-pentaza-1-azonia-36-boranuidatetracyclo[30.3.1.13,35.130,33]octatriaconta-1,3(37),30,33(38),34-pentaen-18-yl]methanesulfonic acid.
What is the SMILES notation for [34-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-36,36-difluoro-2,31,37,38-tetramethyl-6,14,17,20,27-pentaoxo-15-(sulfomethyl)-7,13,16,26,32-pentaza-1-azonia-36-boranuidatetracyclo[30.3.1.13,35.130,33]octatriaconta-1,3(37),30,33(38),34-pentaen-18-yl]methanesulfonic acid?
The canonical SMILES for [34-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-36,36-difluoro-2,31,37,38-tetramethyl-6,14,17,20,27-pentaoxo-15-(sulfomethyl)-7,13,16,26,32-pentaza-1-azonia-36-boranuidatetracyclo[30.3.1.13,35.130,33]octatriaconta-1,3(37),30,33(38),34-pentaen-18-yl]methanesulfonic acid is CC1=C2CCC(=O)NCCCCCNC(=O)C(CS(=O)(=O)O)NC(=O)C(CS(=O)(=O)O)CC(=O)CCCCCNC(=O)CCc3c(C)c4n(c3C)[B-](F)(F)[N+](=C2C)C1=C4c1ccc(C(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of [34-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-36,36-difluoro-2,31,37,38-tetramethyl-6,14,17,20,27-pentaoxo-15-(sulfomethyl)-7,13,16,26,32-pentaza-1-azonia-36-boranuidatetracyclo[30.3.1.13,35.130,33]octatriaconta-1,3(37),30,33(38),34-pentaen-18-yl]methanesulfonic acid?
The InChIKey is FHCRZYOTIKFYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62BF2N7O15S2/c1-28-36-16-18-39(60)52-22-8-5-7-11-35(59)25-34(26-74(67,68)69)46(64)55-38(27-75(70,71)72)47(65)54-24-10-6-9-23-53-40(61)19-17-37-29(2)45-43(44(28)56(30(36)3)49(50,51)57(45)31(37)4)32-12-14-33(15-13-32)48(66)73-58-41(62)20-21-42(58)63/h12-15,34,38H,5-11,16-27H2,1-4H3,(H,52,60)(H,53,61)(H,54,65)(H,55,64)(H,67,68,69)(H,70,71,72).
What are the key properties of [34-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-36,36-difluoro-2,31,37,38-tetramethyl-6,14,17,20,27-pentaoxo-15-(sulfomethyl)-7,13,16,26,32-pentaza-1-azonia-36-boranuidatetracyclo[30.3.1.13,35.130,33]octatriaconta-1,3(37),30,33(38),34-pentaen-18-yl]methanesulfonic acid?
[34-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-36,36-difluoro-2,31,37,38-tetramethyl-6,14,17,20,27-pentaoxo-15-(sulfomethyl)-7,13,16,26,32-pentaza-1-azonia-36-boranuidatetracyclo[30.3.1.13,35.130,33]octatriaconta-1,3(37),30,33(38),34-pentaen-18-yl]methanesulfonic acid has a molecular weight of 1090.00 g/mol, XLogP of 2.77, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [34-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-36,36-difluoro-2,31,37,38-tetramethyl-6,14,17,20,27-pentaoxo-15-(sulfomethyl)-7,13,16,26,32-pentaza-1-azonia-36-boranuidatetracyclo[30.3.1.13,35.130,33]octatriaconta-1,3(37),30,33(38),34-pentaen-18-yl]methanesulfonic acid is sourced from PubChem (CID 158030466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).