2-[2-[2-[2-[18-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethanesulfonic acid;sulfur trioxide

C40H42N2O16S2 — CID 159165424

About 2-[2-[2-[2-[18-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethanesulfonic acid;sulfur trioxide

2-[2-[2-[2-[18-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethanesulfonic acid;sulfur trioxide (PubChem CID 159165424) has the molecular formula C40H42N2O16S2 and a molecular weight of 870.91 g/mol. Its IUPAC name is 2-[2-[2-[2-[18-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethanesulfonic acid;sulfur trioxide.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[18-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethanesulfonic acid;sulfur trioxide
• PubChem CID: 159165424
• Molecular Formula: C40H42N2O16S2
• Molecular Weight: 870.91 g/mol
• Exact Mass: 870.20
• IUPAC Name: 2-[2-[2-[2-[18-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethanesulfonic acid;sulfur trioxide
• SMILES: CCOCCOCCOCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCOCCOCCOCCS(=O)(=O)O)C5=O.O=S(=O)=O
• InChI: InChI=1S/C40H42N2O13S.O3S/c1-2-50-15-16-53-19-17-51-13-11-41-37(43)29-7-3-25-27-5-9-31-36-32(10-6-28(34(27)36)26-4-8-30(38(41)44)35(29)33(25)26)40(46)42(39(31)45)12-14-52-18-20-54-21-22-55-23-24-56(47,48)49;1-4(2)3/h3-10H,2,11-24H2,1H3,(H,47,48,49)
• InChIKey: KKZUFHIKOQZARA-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 235.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.91
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[18-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethanesulfonic acid;sulfur trioxide?

The IUPAC name of 2-[2-[2-[2-[18-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethanesulfonic acid;sulfur trioxide (CID 159165424) is 2-[2-[2-[2-[18-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethanesulfonic acid;sulfur trioxide.

What is the SMILES notation for 2-[2-[2-[2-[18-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethanesulfonic acid;sulfur trioxide?

The canonical SMILES for 2-[2-[2-[2-[18-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethanesulfonic acid;sulfur trioxide is CCOCCOCCOCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCOCCOCCOCCS(=O)(=O)O)C5=O.O=S(=O)=O.

What is the InChIKey of 2-[2-[2-[2-[18-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethanesulfonic acid;sulfur trioxide?

The InChIKey is KKZUFHIKOQZARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N2O13S.O3S/c1-2-50-15-16-53-19-17-51-13-11-41-37(43)29-7-3-25-27-5-9-31-36-32(10-6-28(34(27)36)26-4-8-30(38(41)44)35(29)33(25)26)40(46)42(39(31)45)12-14-52-18-20-54-21-22-55-23-24-56(47,48)49;1-4(2)3/h3-10H,2,11-24H2,1H3,(H,47,48,49);.

What are the key properties of 2-[2-[2-[2-[18-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethanesulfonic acid;sulfur trioxide?

2-[2-[2-[2-[18-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethanesulfonic acid;sulfur trioxide has a molecular weight of 870.91 g/mol, XLogP of 2.93, 22 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[18-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethanesulfonic acid;sulfur trioxide is sourced from PubChem (CID 159165424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).