[4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-[2-[2-[3-oxo-3-(2,3,6-trifluoro-5-methylphenoxy)propoxy]ethoxy]ethoxy]ethoxy]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

C55H58Cl2F3N3O11S — CID 175615405

IUPAC[4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-[2-[2-[3-oxo-3-(2,3,6-trifluoro-5-methylphenoxy)propoxy]ethoxy]ethoxy]ethoxy]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
SMILESCCC1=CC(C)(C)N2CCCc3c4c(cc1c32)C1(c2cc3c5c(c2O4)CCCN5C(C)(C)C=C3CS(=O)(=O)O)c2c(Cl)ccc(Cl)c2C(=O)N1OCCOCCOCCOCCC(=O)Oc1c(F)c(C)cc(F)c1F
InChIInChI=1S/C55H58Cl2F3N3O11S/c1-7-31-27-53(3,4)61-15-8-10-33-47(61)35(31)25-37-49(33)74-50-34-11-9-16-62-48(34)36(32(28-54(62,5)6)29-75(66,67)68)26-38(50)55(37)44-40(57)13-12-39(56)43(44)52(65)63(55)72-23-22-71-21-20-70-19-18-69-17-14-42(64)73-51-45(59)30(2)24-41(58)46(51)60/h12-13,24-28H,7-11,14-23,29H2,1-6H3,(H,66,67,68)
InChIKeyVHMMDOLMDURDGP-UHFFFAOYSA-N
MW1097.05 g/mol
LogP10.70
Rot. Bonds17

About [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-[2-[2-[3-oxo-3-(2,3,6-trifluoro-5-methylphenoxy)propoxy]ethoxy]ethoxy]ethoxy]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-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-[2-[2-[3-oxo-3-(2,3,6-trifluoro-5-methylphenoxy)propoxy]ethoxy]ethoxy]ethoxy]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 175615405) has the molecular formula C55H58Cl2F3N3O11S and a molecular weight of 1097.05 g/mol. Its IUPAC name is [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-[2-[2-[3-oxo-3-(2,3,6-trifluoro-5-methylphenoxy)propoxy]ethoxy]ethoxy]ethoxy]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-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-[2-[2-[3-oxo-3-(2,3,6-trifluoro-5-methylphenoxy)propoxy]ethoxy]ethoxy]ethoxy]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 CID175615405
Molecular FormulaC55H58Cl2F3N3O11S
Molecular Weight1097.05 g/mol
Exact Mass1095.31
IUPAC Name[4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-[2-[2-[3-oxo-3-(2,3,6-trifluoro-5-methylphenoxy)propoxy]ethoxy]ethoxy]ethoxy]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
SMILESCCC1=CC(C)(C)N2CCCc3c4c(cc1c32)C1(c2cc3c5c(c2O4)CCCN5C(C)(C)C=C3CS(=O)(=O)O)c2c(Cl)ccc(Cl)c2C(=O)N1OCCOCCOCCOCCC(=O)Oc1c(F)c(C)cc(F)c1F
InChIInChI=1S/C55H58Cl2F3N3O11S/c1-7-31-27-53(3,4)61-15-8-10-33-47(61)35(31)25-37-49(33)74-50-34-11-9-16-62-48(34)36(32(28-54(62,5)6)29-75(66,67)68)26-38(50)55(37)44-40(57)13-12-39(56)43(44)52(65)63(55)72-23-22-71-21-20-70-19-18-69-17-14-42(64)73-51-45(59)30(2)24-41(58)46(51)60/h12-13,24-28H,7-11,14-23,29H2,1-6H3,(H,66,67,68)
InChIKeyVHMMDOLMDURDGP-UHFFFAOYSA-N
XLogP10.70
TPSA153.61 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.05
LogP ≤ 510.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-[2-[2-[3-oxo-3-(2,3,6-trifluoro-5-methylphenoxy)propoxy]ethoxy]ethoxy]ethoxy]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-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-[2-[2-[3-oxo-3-(2,3,6-trifluoro-5-methylphenoxy)propoxy]ethoxy]ethoxy]ethoxy]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-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-[2-[2-[3-oxo-3-(2,3,6-trifluoro-5-methylphenoxy)propoxy]ethoxy]ethoxy]ethoxy]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 175615405) is [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-[2-[2-[3-oxo-3-(2,3,6-trifluoro-5-methylphenoxy)propoxy]ethoxy]ethoxy]ethoxy]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-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-[2-[2-[3-oxo-3-(2,3,6-trifluoro-5-methylphenoxy)propoxy]ethoxy]ethoxy]ethoxy]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-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-[2-[2-[3-oxo-3-(2,3,6-trifluoro-5-methylphenoxy)propoxy]ethoxy]ethoxy]ethoxy]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 CCC1=CC(C)(C)N2CCCc3c4c(cc1c32)C1(c2cc3c5c(c2O4)CCCN5C(C)(C)C=C3CS(=O)(=O)O)c2c(Cl)ccc(Cl)c2C(=O)N1OCCOCCOCCOCCC(=O)Oc1c(F)c(C)cc(F)c1F.
What is the InChIKey of [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-[2-[2-[3-oxo-3-(2,3,6-trifluoro-5-methylphenoxy)propoxy]ethoxy]ethoxy]ethoxy]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 VHMMDOLMDURDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H58Cl2F3N3O11S/c1-7-31-27-53(3,4)61-15-8-10-33-47(61)35(31)25-37-49(33)74-50-34-11-9-16-62-48(34)36(32(28-54(62,5)6)29-75(66,67)68)26-38(50)55(37)44-40(57)13-12-39(56)43(44)52(65)63(55)72-23-22-71-21-20-70-19-18-69-17-14-42(64)73-51-45(59)30(2)24-41(58)46(51)60/h12-13,24-28H,7-11,14-23,29H2,1-6H3,(H,66,67,68).
What are the key properties of [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-[2-[2-[3-oxo-3-(2,3,6-trifluoro-5-methylphenoxy)propoxy]ethoxy]ethoxy]ethoxy]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-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-[2-[2-[3-oxo-3-(2,3,6-trifluoro-5-methylphenoxy)propoxy]ethoxy]ethoxy]ethoxy]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 1097.05 g/mol, XLogP of 10.70, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-[2-[2-[3-oxo-3-(2,3,6-trifluoro-5-methylphenoxy)propoxy]ethoxy]ethoxy]ethoxy]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 175615405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).