[4',7'-dichloro-10,10,22,22-tetramethyl-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid

C48H43Cl2F4N3O11S2 — CID 175615597

IUPAC[4',7'-dichloro-10,10,22,22-tetramethyl-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid
SMILESCC(C)(ON1C(=O)c2c(Cl)ccc(Cl)c2C12c1cc3c4c(c1Oc1c2cc2c5c1CCCN5C(C)(C)C=C2CS(=O)(=O)O)CCCN4C(C)(C)C=C3CS(=O)(=O)O)C(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C48H43Cl2F4N3O11S2/c1-45(2)18-22(20-69(60,61)62)26-15-28-40(24-9-7-13-55(45)38(24)26)66-41-25-10-8-14-56-39(25)27(23(19-46(56,3)4)21-70(63,64)65)16-29(41)48(28)35-31(50)12-11-30(49)34(35)43(58)57(48)68-47(5,6)44(59)67-42-36(53)32(51)17-33(52)37(42)54/h11-12,15-19H,7-10,13-14,20-21H2,1-6H3,(H,60,61,62)(H,63,64,65)
InChIKeyDJVODZZZFXNMFS-UHFFFAOYSA-N
MW1048.91 g/mol
LogP9.35
Rot. Bonds8

About [4',7'-dichloro-10,10,22,22-tetramethyl-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid

[4',7'-dichloro-10,10,22,22-tetramethyl-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid (PubChem CID 175615597) has the molecular formula C48H43Cl2F4N3O11S2 and a molecular weight of 1048.91 g/mol. Its IUPAC name is [4',7'-dichloro-10,10,22,22-tetramethyl-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid.

Molecular Properties

Compound Name[4',7'-dichloro-10,10,22,22-tetramethyl-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid
PubChem CID175615597
Molecular FormulaC48H43Cl2F4N3O11S2
Molecular Weight1048.91 g/mol
Exact Mass1047.17
IUPAC Name[4',7'-dichloro-10,10,22,22-tetramethyl-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid
SMILESCC(C)(ON1C(=O)c2c(Cl)ccc(Cl)c2C12c1cc3c4c(c1Oc1c2cc2c5c1CCCN5C(C)(C)C=C2CS(=O)(=O)O)CCCN4C(C)(C)C=C3CS(=O)(=O)O)C(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C48H43Cl2F4N3O11S2/c1-45(2)18-22(20-69(60,61)62)26-15-28-40(24-9-7-13-55(45)38(24)26)66-41-25-10-8-14-56-39(25)27(23(19-46(56,3)4)21-70(63,64)65)16-29(41)48(28)35-31(50)12-11-30(49)34(35)43(58)57(48)68-47(5,6)44(59)67-42-36(53)32(51)17-33(52)37(42)54/h11-12,15-19H,7-10,13-14,20-21H2,1-6H3,(H,60,61,62)(H,63,64,65)
InChIKeyDJVODZZZFXNMFS-UHFFFAOYSA-N
XLogP9.35
TPSA180.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.91
LogP ≤ 59.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4',7'-dichloro-10,10,22,22-tetramethyl-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4',7'-dichloro-10,10,22,22-tetramethyl-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid?
The IUPAC name of [4',7'-dichloro-10,10,22,22-tetramethyl-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid (CID 175615597) is [4',7'-dichloro-10,10,22,22-tetramethyl-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid.
What is the SMILES notation for [4',7'-dichloro-10,10,22,22-tetramethyl-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid?
The canonical SMILES for [4',7'-dichloro-10,10,22,22-tetramethyl-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid is CC(C)(ON1C(=O)c2c(Cl)ccc(Cl)c2C12c1cc3c4c(c1Oc1c2cc2c5c1CCCN5C(C)(C)C=C2CS(=O)(=O)O)CCCN4C(C)(C)C=C3CS(=O)(=O)O)C(=O)Oc1c(F)c(F)cc(F)c1F.
What is the InChIKey of [4',7'-dichloro-10,10,22,22-tetramethyl-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid?
The InChIKey is DJVODZZZFXNMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43Cl2F4N3O11S2/c1-45(2)18-22(20-69(60,61)62)26-15-28-40(24-9-7-13-55(45)38(24)26)66-41-25-10-8-14-56-39(25)27(23(19-46(56,3)4)21-70(63,64)65)16-29(41)48(28)35-31(50)12-11-30(49)34(35)43(58)57(48)68-47(5,6)44(59)67-42-36(53)32(51)17-33(52)37(42)54/h11-12,15-19H,7-10,13-14,20-21H2,1-6H3,(H,60,61,62)(H,63,64,65).
What are the key properties of [4',7'-dichloro-10,10,22,22-tetramethyl-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid?
[4',7'-dichloro-10,10,22,22-tetramethyl-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid has a molecular weight of 1048.91 g/mol, XLogP of 9.35, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4',7'-dichloro-10,10,22,22-tetramethyl-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid is sourced from PubChem (CID 175615597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).