4-[[7,18-bis[4-(4-amino-4-oxobutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid

C68H48N4O22S4 — CID 88563302

IUPAC4-[[7,18-bis[4-(4-amino-4-oxobutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid
SMILESNC(=O)CCCc1ccc(N2C(=O)c3cc(Oc4ccc(S(=O)(=O)O)cc4)c4c5c(Oc6ccc(S(=O)(=O)O)cc6)cc6c7c(cc(Oc8ccc(S(=O)(=O)O)cc8)c(c8c(Oc9ccc(S(=O)(=O)O)cc9)cc(c3c48)C2=O)c75)C(=O)N(c2ccc(CCCC(N)=O)cc2)C6=O)cc1
InChIInChI=1S/C68H48N4O22S4/c69-55(73)5-1-3-35-7-11-37(12-8-35)71-65(75)47-31-51(91-39-15-23-43(24-16-39)95(79,80)81)59-61-53(93-41-19-27-45(28-20-41)97(85,86)87)33-49-58-50(68(78)72(67(49)77)38-13-9-36(10-14-38)4-2-6-56(70)74)34-54(94-42-21-29-46(30-22-42)98(88,89)90)62(64(58)61)60-52(32-48(66(71)76)57(47)63(59)60)92-40-17-25-44(26-18-40)96(82,83)84/h7-34H,1-6H2,(H2,69,73)(H2,70,74)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)
InChIKeyZRPOFCURGIIMBK-UHFFFAOYSA-N
MW1401.41 g/mol
LogP11.11
Rot. Bonds22

About 4-[[7,18-bis[4-(4-amino-4-oxobutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid

4-[[7,18-bis[4-(4-amino-4-oxobutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid (PubChem CID 88563302) has the molecular formula C68H48N4O22S4 and a molecular weight of 1401.41 g/mol. Its IUPAC name is 4-[[7,18-bis[4-(4-amino-4-oxobutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[7,18-bis[4-(4-amino-4-oxobutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid
PubChem CID88563302
Molecular FormulaC68H48N4O22S4
Molecular Weight1401.41 g/mol
Exact Mass1400.16
IUPAC Name4-[[7,18-bis[4-(4-amino-4-oxobutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid
SMILESNC(=O)CCCc1ccc(N2C(=O)c3cc(Oc4ccc(S(=O)(=O)O)cc4)c4c5c(Oc6ccc(S(=O)(=O)O)cc6)cc6c7c(cc(Oc8ccc(S(=O)(=O)O)cc8)c(c8c(Oc9ccc(S(=O)(=O)O)cc9)cc(c3c48)C2=O)c75)C(=O)N(c2ccc(CCCC(N)=O)cc2)C6=O)cc1
InChIInChI=1S/C68H48N4O22S4/c69-55(73)5-1-3-35-7-11-37(12-8-35)71-65(75)47-31-51(91-39-15-23-43(24-16-39)95(79,80)81)59-61-53(93-41-19-27-45(28-20-41)97(85,86)87)33-49-58-50(68(78)72(67(49)77)38-13-9-36(10-14-38)4-2-6-56(70)74)34-54(94-42-21-29-46(30-22-42)98(88,89)90)62(64(58)61)60-52(32-48(66(71)76)57(47)63(59)60)92-40-17-25-44(26-18-40)96(82,83)84/h7-34H,1-6H2,(H2,69,73)(H2,70,74)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)
InChIKeyZRPOFCURGIIMBK-UHFFFAOYSA-N
XLogP11.11
TPSA415.34 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001401.41
LogP ≤ 511.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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-[[7,18-bis[4-(4-amino-4-oxobutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic 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-[[7,18-bis[4-(4-amino-4-oxobutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid?
The IUPAC name of 4-[[7,18-bis[4-(4-amino-4-oxobutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid (CID 88563302) is 4-[[7,18-bis[4-(4-amino-4-oxobutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid.
What is the SMILES notation for 4-[[7,18-bis[4-(4-amino-4-oxobutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid?
The canonical SMILES for 4-[[7,18-bis[4-(4-amino-4-oxobutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid is NC(=O)CCCc1ccc(N2C(=O)c3cc(Oc4ccc(S(=O)(=O)O)cc4)c4c5c(Oc6ccc(S(=O)(=O)O)cc6)cc6c7c(cc(Oc8ccc(S(=O)(=O)O)cc8)c(c8c(Oc9ccc(S(=O)(=O)O)cc9)cc(c3c48)C2=O)c75)C(=O)N(c2ccc(CCCC(N)=O)cc2)C6=O)cc1.
What is the InChIKey of 4-[[7,18-bis[4-(4-amino-4-oxobutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid?
The InChIKey is ZRPOFCURGIIMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H48N4O22S4/c69-55(73)5-1-3-35-7-11-37(12-8-35)71-65(75)47-31-51(91-39-15-23-43(24-16-39)95(79,80)81)59-61-53(93-41-19-27-45(28-20-41)97(85,86)87)33-49-58-50(68(78)72(67(49)77)38-13-9-36(10-14-38)4-2-6-56(70)74)34-54(94-42-21-29-46(30-22-42)98(88,89)90)62(64(58)61)60-52(32-48(66(71)76)57(47)63(59)60)92-40-17-25-44(26-18-40)96(82,83)84/h7-34H,1-6H2,(H2,69,73)(H2,70,74)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90).
What are the key properties of 4-[[7,18-bis[4-(4-amino-4-oxobutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid?
4-[[7,18-bis[4-(4-amino-4-oxobutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid has a molecular weight of 1401.41 g/mol, XLogP of 11.11, 22 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7,18-bis[4-(4-amino-4-oxobutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid is sourced from PubChem (CID 88563302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).