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

C53H53Cl2F4N3O14S2 — CID 175615594

IUPAC[4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-2'-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]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)N1OCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C53H53Cl2F4N3O14S2/c1-51(2)24-28(26-77(65,66)67)32-21-34-47(30-7-5-12-60(51)45(30)32)76-48-31-8-6-13-61-46(31)33(29(25-52(61,3)4)27-78(68,69)70)22-35(48)53(34)42-37(55)10-9-36(54)41(42)50(64)62(53)74-20-19-73-18-17-72-16-15-71-14-11-40(63)75-49-43(58)38(56)23-39(57)44(49)59/h9-10,21-25H,5-8,11-20,26-27H2,1-4H3,(H,65,66,67)(H,68,69,70)
InChIKeyGOCRMSCDRXGXIN-UHFFFAOYSA-N
MW1167.05 g/mol
LogP9.01
Rot. Bonds18

About [4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-2'-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]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-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]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 175615594) has the molecular formula C53H53Cl2F4N3O14S2 and a molecular weight of 1167.05 g/mol. Its IUPAC name is [4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-2'-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]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-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]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 CID175615594
Molecular FormulaC53H53Cl2F4N3O14S2
Molecular Weight1167.05 g/mol
Exact Mass1165.23
IUPAC Name[4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-2'-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]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)N1OCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C53H53Cl2F4N3O14S2/c1-51(2)24-28(26-77(65,66)67)32-21-34-47(30-7-5-12-60(51)45(30)32)76-48-31-8-6-13-61-46(31)33(29(25-52(61,3)4)27-78(68,69)70)22-35(48)53(34)42-37(55)10-9-36(54)41(42)50(64)62(53)74-20-19-73-18-17-72-16-15-71-14-11-40(63)75-49-43(58)38(56)23-39(57)44(49)59/h9-10,21-25H,5-8,11-20,26-27H2,1-4H3,(H,65,66,67)(H,68,69,70)
InChIKeyGOCRMSCDRXGXIN-UHFFFAOYSA-N
XLogP9.01
TPSA207.98 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.05
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]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

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Frequently Asked Questions

What is the IUPAC name of [4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-2'-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]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-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]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 175615594) is [4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-2'-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]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-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]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-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]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)N1OCCOCCOCCOCCC(=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-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]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 GOCRMSCDRXGXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H53Cl2F4N3O14S2/c1-51(2)24-28(26-77(65,66)67)32-21-34-47(30-7-5-12-60(51)45(30)32)76-48-31-8-6-13-61-46(31)33(29(25-52(61,3)4)27-78(68,69)70)22-35(48)53(34)42-37(55)10-9-36(54)41(42)50(64)62(53)74-20-19-73-18-17-72-16-15-71-14-11-40(63)75-49-43(58)38(56)23-39(57)44(49)59/h9-10,21-25H,5-8,11-20,26-27H2,1-4H3,(H,65,66,67)(H,68,69,70).
What are the key properties of [4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-2'-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]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-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]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 1167.05 g/mol, XLogP of 9.01, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-2'-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]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 175615594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).