[4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,5,6-tetrafluorophenoxy)ethoxy]-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

C46H39Cl2F4N3O11S2 — CID 175615596

IUPAC[4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,5,6-tetrafluorophenoxy)ethoxy]-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
SMILESCC1(C)C=C(CS(=O)(=O)O)c2cc3c(c4c2N1CCC4)Oc1c(cc2c4c1CCCN4C(C)(C)C=C2CS(=O)(=O)O)C31c2c(Cl)ccc(Cl)c2C(=O)N1OCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C46H39Cl2F4N3O11S2/c1-44(2)16-21(19-67(58,59)60)25-13-27-40(23-7-5-11-53(44)38(23)25)66-41-24-8-6-12-54-39(24)26(22(17-45(54,3)4)20-68(61,62)63)14-28(41)46(27)35-30(48)10-9-29(47)34(35)43(57)55(46)64-18-33(56)65-42-36(51)31(49)15-32(50)37(42)52/h9-10,13-17H,5-8,11-12,18-20H2,1-4H3,(H,58,59,60)(H,61,62,63)
InChIKeyYXGDJYDNDWATAV-UHFFFAOYSA-N
MW1020.86 g/mol
LogP8.57
Rot. Bonds8

About [4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,5,6-tetrafluorophenoxy)ethoxy]-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-3'-oxo-2'-[2-oxo-2-(2,3,5,6-tetrafluorophenoxy)ethoxy]-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 175615596) has the molecular formula C46H39Cl2F4N3O11S2 and a molecular weight of 1020.86 g/mol. Its IUPAC name is [4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,5,6-tetrafluorophenoxy)ethoxy]-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-3'-oxo-2'-[2-oxo-2-(2,3,5,6-tetrafluorophenoxy)ethoxy]-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 CID175615596
Molecular FormulaC46H39Cl2F4N3O11S2
Molecular Weight1020.86 g/mol
Exact Mass1019.13
IUPAC Name[4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,5,6-tetrafluorophenoxy)ethoxy]-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
SMILESCC1(C)C=C(CS(=O)(=O)O)c2cc3c(c4c2N1CCC4)Oc1c(cc2c4c1CCCN4C(C)(C)C=C2CS(=O)(=O)O)C31c2c(Cl)ccc(Cl)c2C(=O)N1OCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C46H39Cl2F4N3O11S2/c1-44(2)16-21(19-67(58,59)60)25-13-27-40(23-7-5-11-53(44)38(23)25)66-41-24-8-6-12-54-39(24)26(22(17-45(54,3)4)20-68(61,62)63)14-28(41)46(27)35-30(48)10-9-29(47)34(35)43(57)55(46)64-18-33(56)65-42-36(51)31(49)15-32(50)37(42)52/h9-10,13-17H,5-8,11-12,18-20H2,1-4H3,(H,58,59,60)(H,61,62,63)
InChIKeyYXGDJYDNDWATAV-UHFFFAOYSA-N
XLogP8.57
TPSA180.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.86
LogP ≤ 58.57
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-3'-oxo-2'-[2-oxo-2-(2,3,5,6-tetrafluorophenoxy)ethoxy]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,5,6-tetrafluorophenoxy)ethoxy]-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-3'-oxo-2'-[2-oxo-2-(2,3,5,6-tetrafluorophenoxy)ethoxy]-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 175615596) is [4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,5,6-tetrafluorophenoxy)ethoxy]-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-3'-oxo-2'-[2-oxo-2-(2,3,5,6-tetrafluorophenoxy)ethoxy]-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-3'-oxo-2'-[2-oxo-2-(2,3,5,6-tetrafluorophenoxy)ethoxy]-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 CC1(C)C=C(CS(=O)(=O)O)c2cc3c(c4c2N1CCC4)Oc1c(cc2c4c1CCCN4C(C)(C)C=C2CS(=O)(=O)O)C31c2c(Cl)ccc(Cl)c2C(=O)N1OCC(=O)Oc1c(F)c(F)cc(F)c1F.
What is the InChIKey of [4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,5,6-tetrafluorophenoxy)ethoxy]-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 YXGDJYDNDWATAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39Cl2F4N3O11S2/c1-44(2)16-21(19-67(58,59)60)25-13-27-40(23-7-5-11-53(44)38(23)25)66-41-24-8-6-12-54-39(24)26(22(17-45(54,3)4)20-68(61,62)63)14-28(41)46(27)35-30(48)10-9-29(47)34(35)43(57)55(46)64-18-33(56)65-42-36(51)31(49)15-32(50)37(42)52/h9-10,13-17H,5-8,11-12,18-20H2,1-4H3,(H,58,59,60)(H,61,62,63).
What are the key properties of [4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,5,6-tetrafluorophenoxy)ethoxy]-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-3'-oxo-2'-[2-oxo-2-(2,3,5,6-tetrafluorophenoxy)ethoxy]-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 1020.86 g/mol, XLogP of 8.57, 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-3'-oxo-2'-[2-oxo-2-(2,3,5,6-tetrafluorophenoxy)ethoxy]-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 175615596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).