4-[[6,8,17,19-tetraoxo-7,18-bis(2-propan-2-yl-6-propylphenyl)-22-(4-sulfophenoxy)-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

C60H50N2O12S2 — CID 89107500

IUPAC4-[[6,8,17,19-tetraoxo-7,18-bis(2-propan-2-yl-6-propylphenyl)-22-(4-sulfophenoxy)-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(Oc8ccc(S(=O)(=O)O)cc8)cc(c2c37)C1=O)c64)C(=O)N(c1c(CCC)cccc1C(C)C)C5=O
InChIInChI=1S/C60H50N2O12S2/c1-7-11-33-13-9-15-39(31(3)4)55(33)61-57(63)43-27-25-41-52-48(74-36-19-23-38(24-20-36)76(70,71)72)30-46-50-44(58(64)62(60(46)66)56-34(12-8-2)14-10-16-40(56)32(5)6)28-26-42(54(50)52)51-47(29-45(59(61)65)49(43)53(41)51)73-35-17-21-37(22-18-35)75(67,68)69/h9-10,13-32H,7-8,11-12H2,1-6H3,(H,67,68,69)(H,70,71,72)
InChIKeyKGWTYHPENOEKLE-UHFFFAOYSA-N
MW1055.20 g/mol
LogP13.57
Rot. Bonds14

About 4-[[6,8,17,19-tetraoxo-7,18-bis(2-propan-2-yl-6-propylphenyl)-22-(4-sulfophenoxy)-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-7,18-bis(2-propan-2-yl-6-propylphenyl)-22-(4-sulfophenoxy)-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 89107500) has the molecular formula C60H50N2O12S2 and a molecular weight of 1055.20 g/mol. Its IUPAC name is 4-[[6,8,17,19-tetraoxo-7,18-bis(2-propan-2-yl-6-propylphenyl)-22-(4-sulfophenoxy)-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-7,18-bis(2-propan-2-yl-6-propylphenyl)-22-(4-sulfophenoxy)-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 CID89107500
Molecular FormulaC60H50N2O12S2
Molecular Weight1055.20 g/mol
Exact Mass1054.28
IUPAC Name4-[[6,8,17,19-tetraoxo-7,18-bis(2-propan-2-yl-6-propylphenyl)-22-(4-sulfophenoxy)-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(Oc8ccc(S(=O)(=O)O)cc8)cc(c2c37)C1=O)c64)C(=O)N(c1c(CCC)cccc1C(C)C)C5=O
InChIInChI=1S/C60H50N2O12S2/c1-7-11-33-13-9-15-39(31(3)4)55(33)61-57(63)43-27-25-41-52-48(74-36-19-23-38(24-20-36)76(70,71)72)30-46-50-44(58(64)62(60(46)66)56-34(12-8-2)14-10-16-40(56)32(5)6)28-26-42(54(50)52)51-47(29-45(59(61)65)49(43)53(41)51)73-35-17-21-37(22-18-35)75(67,68)69/h9-10,13-32H,7-8,11-12H2,1-6H3,(H,67,68,69)(H,70,71,72)
InChIKeyKGWTYHPENOEKLE-UHFFFAOYSA-N
XLogP13.57
TPSA201.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.20
LogP ≤ 513.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-7,18-bis(2-propan-2-yl-6-propylphenyl)-22-(4-sulfophenoxy)-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-7,18-bis(2-propan-2-yl-6-propylphenyl)-22-(4-sulfophenoxy)-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-7,18-bis(2-propan-2-yl-6-propylphenyl)-22-(4-sulfophenoxy)-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 89107500) is 4-[[6,8,17,19-tetraoxo-7,18-bis(2-propan-2-yl-6-propylphenyl)-22-(4-sulfophenoxy)-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-7,18-bis(2-propan-2-yl-6-propylphenyl)-22-(4-sulfophenoxy)-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-7,18-bis(2-propan-2-yl-6-propylphenyl)-22-(4-sulfophenoxy)-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(Oc8ccc(S(=O)(=O)O)cc8)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-7,18-bis(2-propan-2-yl-6-propylphenyl)-22-(4-sulfophenoxy)-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 KGWTYHPENOEKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H50N2O12S2/c1-7-11-33-13-9-15-39(31(3)4)55(33)61-57(63)43-27-25-41-52-48(74-36-19-23-38(24-20-36)76(70,71)72)30-46-50-44(58(64)62(60(46)66)56-34(12-8-2)14-10-16-40(56)32(5)6)28-26-42(54(50)52)51-47(29-45(59(61)65)49(43)53(41)51)73-35-17-21-37(22-18-35)75(67,68)69/h9-10,13-32H,7-8,11-12H2,1-6H3,(H,67,68,69)(H,70,71,72).
What are the key properties of 4-[[6,8,17,19-tetraoxo-7,18-bis(2-propan-2-yl-6-propylphenyl)-22-(4-sulfophenoxy)-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-7,18-bis(2-propan-2-yl-6-propylphenyl)-22-(4-sulfophenoxy)-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 1055.20 g/mol, XLogP of 13.57, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6,8,17,19-tetraoxo-7,18-bis(2-propan-2-yl-6-propylphenyl)-22-(4-sulfophenoxy)-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 89107500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).