[4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxospiro[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

C49H45Cl2F4N3O8S — CID 175615446

IUPAC[4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxospiro[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)N1OC(C)(C)C(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C49H45Cl2F4N3O8S/c1-8-23-20-46(2,3)56-15-9-11-25-39(56)27(23)17-29-41(25)64-42-26-12-10-16-57-40(26)28(24(21-47(57,4)5)22-67(61,62)63)18-30(42)49(29)36-32(51)14-13-31(50)35(36)44(59)58(49)66-48(6,7)45(60)65-43-37(54)33(52)19-34(53)38(43)55/h13-14,17-21H,8-12,15-16,22H2,1-7H3,(H,61,62,63)
InChIKeyOAHDQZCBWDRPNB-UHFFFAOYSA-N
MW982.88 g/mol
LogP10.87
Rot. Bonds7

About [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxospiro[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-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxospiro[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 175615446) has the molecular formula C49H45Cl2F4N3O8S and a molecular weight of 982.88 g/mol. Its IUPAC name is [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxospiro[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-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxospiro[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 CID175615446
Molecular FormulaC49H45Cl2F4N3O8S
Molecular Weight982.88 g/mol
Exact Mass981.22
IUPAC Name[4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxospiro[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)N1OC(C)(C)C(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C49H45Cl2F4N3O8S/c1-8-23-20-46(2,3)56-15-9-11-25-39(56)27(23)17-29-41(25)64-42-26-12-10-16-57-40(26)28(24(21-47(57,4)5)22-67(61,62)63)18-30(42)49(29)36-32(51)14-13-31(50)35(36)44(59)58(49)66-48(6,7)45(60)65-43-37(54)33(52)19-34(53)38(43)55/h13-14,17-21H,8-12,15-16,22H2,1-7H3,(H,61,62,63)
InChIKeyOAHDQZCBWDRPNB-UHFFFAOYSA-N
XLogP10.87
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.88
LogP ≤ 510.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-20-ethyl-10,10,22,22-tetramethyl-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxospiro[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-20-ethyl-10,10,22,22-tetramethyl-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxospiro[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-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxospiro[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 175615446) is [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxospiro[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-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxospiro[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-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxospiro[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)N1OC(C)(C)C(=O)Oc1c(F)c(F)cc(F)c1F.
What is the InChIKey of [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxospiro[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 OAHDQZCBWDRPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45Cl2F4N3O8S/c1-8-23-20-46(2,3)56-15-9-11-25-39(56)27(23)17-29-41(25)64-42-26-12-10-16-57-40(26)28(24(21-47(57,4)5)22-67(61,62)63)18-30(42)49(29)36-32(51)14-13-31(50)35(36)44(59)58(49)66-48(6,7)45(60)65-43-37(54)33(52)19-34(53)38(43)55/h13-14,17-21H,8-12,15-16,22H2,1-7H3,(H,61,62,63).
What are the key properties of [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxospiro[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-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxospiro[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 982.88 g/mol, XLogP of 10.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-2'-[2-methyl-1-oxo-1-(2,3,5,6-tetrafluorophenoxy)propan-2-yl]oxy-3'-oxospiro[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 175615446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).