4-[[6,8,17,19-tetraoxo-22-phenoxy-7,18-bis(2-propan-2-yl-6-propylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]benzenesulfonic acid

C60H50N2O9S — CID 58332795

IUPAC4-[[6,8,17,19-tetraoxo-22-phenoxy-7,18-bis(2-propan-2-yl-6-propylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]benzenesulfonic acid
SMILESCCCc1cccc(C(C)C)c1N1C(=O)c2ccc3c4c(Oc5ccc(S(=O)(=O)O)cc5)cc5c6c(ccc(c7c(Oc8ccccc8)cc(c2c37)C1=O)c64)C(=O)N(c1c(CCC)cccc1C(C)C)C5=O
InChIInChI=1S/C60H50N2O9S/c1-7-14-34-16-12-20-39(32(3)4)55(34)61-57(63)43-29-27-42-52-48(71-37-22-24-38(25-23-37)72(67,68)69)31-46-50-44(58(64)62(60(46)66)56-35(15-8-2)17-13-21-40(56)33(5)6)28-26-41(54(50)52)51-47(70-36-18-10-9-11-19-36)30-45(59(61)65)49(43)53(42)51/h9-13,16-33H,7-8,14-15H2,1-6H3,(H,67,68,69)
InChIKeyPAKCBDQJBQPHHS-UHFFFAOYSA-N
MW975.13 g/mol
LogP14.32
Rot. Bonds13

About 4-[[6,8,17,19-tetraoxo-22-phenoxy-7,18-bis(2-propan-2-yl-6-propylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]benzenesulfonic acid

4-[[6,8,17,19-tetraoxo-22-phenoxy-7,18-bis(2-propan-2-yl-6-propylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]benzenesulfonic acid (PubChem CID 58332795) has the molecular formula C60H50N2O9S and a molecular weight of 975.13 g/mol. Its IUPAC name is 4-[[6,8,17,19-tetraoxo-22-phenoxy-7,18-bis(2-propan-2-yl-6-propylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[6,8,17,19-tetraoxo-22-phenoxy-7,18-bis(2-propan-2-yl-6-propylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]benzenesulfonic acid
PubChem CID58332795
Molecular FormulaC60H50N2O9S
Molecular Weight975.13 g/mol
Exact Mass974.32
IUPAC Name4-[[6,8,17,19-tetraoxo-22-phenoxy-7,18-bis(2-propan-2-yl-6-propylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]benzenesulfonic acid
SMILESCCCc1cccc(C(C)C)c1N1C(=O)c2ccc3c4c(Oc5ccc(S(=O)(=O)O)cc5)cc5c6c(ccc(c7c(Oc8ccccc8)cc(c2c37)C1=O)c64)C(=O)N(c1c(CCC)cccc1C(C)C)C5=O
InChIInChI=1S/C60H50N2O9S/c1-7-14-34-16-12-20-39(32(3)4)55(34)61-57(63)43-29-27-42-52-48(71-37-22-24-38(25-23-37)72(67,68)69)31-46-50-44(58(64)62(60(46)66)56-35(15-8-2)17-13-21-40(56)33(5)6)28-26-41(54(50)52)51-47(70-36-18-10-9-11-19-36)30-45(59(61)65)49(43)53(42)51/h9-13,16-33H,7-8,14-15H2,1-6H3,(H,67,68,69)
InChIKeyPAKCBDQJBQPHHS-UHFFFAOYSA-N
XLogP14.32
TPSA147.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.13
LogP ≤ 514.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[[6,8,17,19-tetraoxo-22-phenoxy-7,18-bis(2-propan-2-yl-6-propylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6,8,17,19-tetraoxo-22-phenoxy-7,18-bis(2-propan-2-yl-6-propylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]benzenesulfonic acid?
The IUPAC name of 4-[[6,8,17,19-tetraoxo-22-phenoxy-7,18-bis(2-propan-2-yl-6-propylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]benzenesulfonic acid (CID 58332795) is 4-[[6,8,17,19-tetraoxo-22-phenoxy-7,18-bis(2-propan-2-yl-6-propylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]benzenesulfonic acid.
What is the SMILES notation for 4-[[6,8,17,19-tetraoxo-22-phenoxy-7,18-bis(2-propan-2-yl-6-propylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]benzenesulfonic acid?
The canonical SMILES for 4-[[6,8,17,19-tetraoxo-22-phenoxy-7,18-bis(2-propan-2-yl-6-propylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]benzenesulfonic acid is CCCc1cccc(C(C)C)c1N1C(=O)c2ccc3c4c(Oc5ccc(S(=O)(=O)O)cc5)cc5c6c(ccc(c7c(Oc8ccccc8)cc(c2c37)C1=O)c64)C(=O)N(c1c(CCC)cccc1C(C)C)C5=O.
What is the InChIKey of 4-[[6,8,17,19-tetraoxo-22-phenoxy-7,18-bis(2-propan-2-yl-6-propylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]benzenesulfonic acid?
The InChIKey is PAKCBDQJBQPHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H50N2O9S/c1-7-14-34-16-12-20-39(32(3)4)55(34)61-57(63)43-29-27-42-52-48(71-37-22-24-38(25-23-37)72(67,68)69)31-46-50-44(58(64)62(60(46)66)56-35(15-8-2)17-13-21-40(56)33(5)6)28-26-41(54(50)52)51-47(70-36-18-10-9-11-19-36)30-45(59(61)65)49(43)53(42)51/h9-13,16-33H,7-8,14-15H2,1-6H3,(H,67,68,69).
What are the key properties of 4-[[6,8,17,19-tetraoxo-22-phenoxy-7,18-bis(2-propan-2-yl-6-propylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]benzenesulfonic acid?
4-[[6,8,17,19-tetraoxo-22-phenoxy-7,18-bis(2-propan-2-yl-6-propylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]benzenesulfonic acid has a molecular weight of 975.13 g/mol, XLogP of 14.32, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6,8,17,19-tetraoxo-22-phenoxy-7,18-bis(2-propan-2-yl-6-propylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]benzenesulfonic acid is sourced from PubChem (CID 58332795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).