dimethyl 15-ethenyl-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-9-[2-(2-hydroxyethylperoxy)prop-2-enyl]-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21-decaene-20,21-dicarboxylate

C44H52N4O10 — CID 90844632

About dimethyl 15-ethenyl-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-9-[2-(2-hydroxyethylperoxy)prop-2-enyl]-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21-decaene-20,21-dicarboxylate

dimethyl 15-ethenyl-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-9-[2-(2-hydroxyethylperoxy)prop-2-enyl]-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21-decaene-20,21-dicarboxylate (PubChem CID 90844632) has the molecular formula C44H52N4O10 and a molecular weight of 796.92 g/mol. Its IUPAC name is dimethyl 15-ethenyl-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-9-[2-(2-hydroxyethylperoxy)prop-2-enyl]-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21-decaene-20,21-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 15-ethenyl-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-9-[2-(2-hydroxyethylperoxy)prop-2-enyl]-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21-decaene-20,21-dicarboxylate
• PubChem CID: 90844632
• Molecular Formula: C44H52N4O10
• Molecular Weight: 796.92 g/mol
• Exact Mass: 796.37
• IUPAC Name: dimethyl 15-ethenyl-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-9-[2-(2-hydroxyethylperoxy)prop-2-enyl]-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21-decaene-20,21-dicarboxylate
• SMILES: C=Cc1c2[nH]c(c1C)C=c1[nH]c(c(CC(=C)OOCCO)c1C)=Cc1[nH]c(c(C)c1CCC(=O)OCCO)C=C1NC(=C2)C2(C)C1CC=C(C(=O)OC)C2C(=O)OC
• InChI: InChI=1S/C44H52N4O10/c1-9-27-24(3)32-19-33-26(5)30(18-23(2)58-57-17-15-50)36(46-33)21-35-28(11-13-40(51)56-16-14-49)25(4)34(45-35)20-38-31-12-10-29(42(52)54-7)41(43(53)55-8)44(31,6)39(48-38)22-37(27)47-32/h9-10,19-22,31,41,45-50H,1-2,11-18H2,3-8H3
• InChIKey: VAQQJVFLLQMWCH-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 197.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.92
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 15-ethenyl-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-9-[2-(2-hydroxyethylperoxy)prop-2-enyl]-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21-decaene-20,21-dicarboxylate?

The IUPAC name of dimethyl 15-ethenyl-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-9-[2-(2-hydroxyethylperoxy)prop-2-enyl]-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21-decaene-20,21-dicarboxylate (CID 90844632) is dimethyl 15-ethenyl-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-9-[2-(2-hydroxyethylperoxy)prop-2-enyl]-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21-decaene-20,21-dicarboxylate.

What is the SMILES notation for dimethyl 15-ethenyl-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-9-[2-(2-hydroxyethylperoxy)prop-2-enyl]-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21-decaene-20,21-dicarboxylate?

The canonical SMILES for dimethyl 15-ethenyl-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-9-[2-(2-hydroxyethylperoxy)prop-2-enyl]-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21-decaene-20,21-dicarboxylate is C=Cc1c2[nH]c(c1C)C=c1[nH]c(c(CC(=C)OOCCO)c1C)=Cc1[nH]c(c(C)c1CCC(=O)OCCO)C=C1NC(=C2)C2(C)C1CC=C(C(=O)OC)C2C(=O)OC.

What is the InChIKey of dimethyl 15-ethenyl-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-9-[2-(2-hydroxyethylperoxy)prop-2-enyl]-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21-decaene-20,21-dicarboxylate?

The InChIKey is VAQQJVFLLQMWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N4O10/c1-9-27-24(3)32-19-33-26(5)30(18-23(2)58-57-17-15-50)36(46-33)21-35-28(11-13-40(51)56-16-14-49)25(4)34(45-35)20-38-31-12-10-29(42(52)54-7)41(43(53)55-8)44(31,6)39(48-38)22-37(27)47-32/h9-10,19-22,31,41,45-50H,1-2,11-18H2,3-8H3.

What are the key properties of dimethyl 15-ethenyl-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-9-[2-(2-hydroxyethylperoxy)prop-2-enyl]-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21-decaene-20,21-dicarboxylate?

dimethyl 15-ethenyl-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-9-[2-(2-hydroxyethylperoxy)prop-2-enyl]-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21-decaene-20,21-dicarboxylate has a molecular weight of 796.92 g/mol, XLogP of 3.57, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 15-ethenyl-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-9-[2-(2-hydroxyethylperoxy)prop-2-enyl]-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21-decaene-20,21-dicarboxylate is sourced from PubChem (CID 90844632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).