[4',5',6',7'-tetrachloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid

C57H60Cl4F4N4O12S — CID 175615429

IUPAC[4',5',6',7'-tetrachloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid
SMILESCCC1CC(C)(C)N2CCCc3c4c(cc1c32)C1(c2cc3c5c(c2O4)CCCN5C(C)(C)C=C3CS(=O)(=O)O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1NC(=O)CCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C57H60Cl4F4N4O12S/c1-6-29-26-55(2,3)67-13-7-9-31-49(67)33(29)23-35-51(31)81-52-32-10-8-14-68-50(32)34(30(27-56(68,4)5)28-82(73,74)75)24-36(52)57(35)42-41(43(58)45(60)46(61)44(42)59)54(72)69(57)66-39(70)11-15-76-17-19-78-21-22-79-20-18-77-16-12-40(71)80-53-47(64)37(62)25-38(63)48(53)65/h23-25,27,29H,6-22,26,28H2,1-5H3,(H,66,70)(H,73,74,75)
InChIKeyQTZOOQDEYVCKPP-UHFFFAOYSA-N
MW1242.99 g/mol
LogP11.44
Rot. Bonds20

About [4',5',6',7'-tetrachloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid

[4',5',6',7'-tetrachloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid (PubChem CID 175615429) has the molecular formula C57H60Cl4F4N4O12S and a molecular weight of 1242.99 g/mol. Its IUPAC name is [4',5',6',7'-tetrachloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid.

Molecular Properties

Compound Name[4',5',6',7'-tetrachloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid
PubChem CID175615429
Molecular FormulaC57H60Cl4F4N4O12S
Molecular Weight1242.99 g/mol
Exact Mass1240.26
IUPAC Name[4',5',6',7'-tetrachloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid
SMILESCCC1CC(C)(C)N2CCCc3c4c(cc1c32)C1(c2cc3c5c(c2O4)CCCN5C(C)(C)C=C3CS(=O)(=O)O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1NC(=O)CCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C57H60Cl4F4N4O12S/c1-6-29-26-55(2,3)67-13-7-9-31-49(67)33(29)23-35-51(31)81-52-32-10-8-14-68-50(32)34(30(27-56(68,4)5)28-82(73,74)75)24-36(52)57(35)42-41(43(58)45(60)46(61)44(42)59)54(72)69(57)66-39(70)11-15-76-17-19-78-21-22-79-20-18-77-16-12-40(71)80-53-47(64)37(62)25-38(63)48(53)65/h23-25,27,29H,6-22,26,28H2,1-5H3,(H,66,70)(H,73,74,75)
InChIKeyQTZOOQDEYVCKPP-UHFFFAOYSA-N
XLogP11.44
TPSA182.71 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001242.99
LogP ≤ 511.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4',5',6',7'-tetrachloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4',5',6',7'-tetrachloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid?
The IUPAC name of [4',5',6',7'-tetrachloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid (CID 175615429) is [4',5',6',7'-tetrachloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid.
What is the SMILES notation for [4',5',6',7'-tetrachloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid?
The canonical SMILES for [4',5',6',7'-tetrachloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid is CCC1CC(C)(C)N2CCCc3c4c(cc1c32)C1(c2cc3c5c(c2O4)CCCN5C(C)(C)C=C3CS(=O)(=O)O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1NC(=O)CCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F.
What is the InChIKey of [4',5',6',7'-tetrachloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid?
The InChIKey is QTZOOQDEYVCKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H60Cl4F4N4O12S/c1-6-29-26-55(2,3)67-13-7-9-31-49(67)33(29)23-35-51(31)81-52-32-10-8-14-68-50(32)34(30(27-56(68,4)5)28-82(73,74)75)24-36(52)57(35)42-41(43(58)45(60)46(61)44(42)59)54(72)69(57)66-39(70)11-15-76-17-19-78-21-22-79-20-18-77-16-12-40(71)80-53-47(64)37(62)25-38(63)48(53)65/h23-25,27,29H,6-22,26,28H2,1-5H3,(H,66,70)(H,73,74,75).
What are the key properties of [4',5',6',7'-tetrachloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid?
[4',5',6',7'-tetrachloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid has a molecular weight of 1242.99 g/mol, XLogP of 11.44, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4',5',6',7'-tetrachloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid is sourced from PubChem (CID 175615429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).