methyl 15-ethenyl-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-4,10,14,19,20-pentamethyl-9-(2-propanoyloxyethoxy)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-21-carboxylate

C43H50N4O8 — CID 123796719

About methyl 15-ethenyl-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-4,10,14,19,20-pentamethyl-9-(2-propanoyloxyethoxy)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-21-carboxylate

methyl 15-ethenyl-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-4,10,14,19,20-pentamethyl-9-(2-propanoyloxyethoxy)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-21-carboxylate (PubChem CID 123796719) has the molecular formula C43H50N4O8 and a molecular weight of 750.89 g/mol. Its IUPAC name is methyl 15-ethenyl-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-4,10,14,19,20-pentamethyl-9-(2-propanoyloxyethoxy)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-21-carboxylate.

Molecular Properties

• Compound Name: methyl 15-ethenyl-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-4,10,14,19,20-pentamethyl-9-(2-propanoyloxyethoxy)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-21-carboxylate
• PubChem CID: 123796719
• Molecular Formula: C43H50N4O8
• Molecular Weight: 750.89 g/mol
• Exact Mass: 750.36
• IUPAC Name: methyl 15-ethenyl-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-4,10,14,19,20-pentamethyl-9-(2-propanoyloxyethoxy)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-21-carboxylate
• SMILES: C=Cc1c2[nH]c(c1C)C=c1[nH]c(c(OCCOC(=O)CC)c1C)=Cc1[nH]c(c(C)c1CCC(=O)OCCO)C=C1NC(=C2)C2(C)C1=CC=C(C(=O)OC)C2C
• InChI: InChI=1S/C43H50N4O8/c1-9-27-23(3)31-19-33-25(5)41(55-18-17-54-39(49)10-2)37(46-33)21-34-28(12-14-40(50)53-16-15-48)24(4)32(44-34)20-36-30-13-11-29(42(51)52-8)26(6)43(30,7)38(47-36)22-35(27)45-31/h9,11,13,19-22,26,44-48H,1,10,12,14-18H2,2-8H3
• InChIKey: HGSOLQFIQGUWLE-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 167.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.89
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 15-ethenyl-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-4,10,14,19,20-pentamethyl-9-(2-propanoyloxyethoxy)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-21-carboxylate?

The IUPAC name of methyl 15-ethenyl-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-4,10,14,19,20-pentamethyl-9-(2-propanoyloxyethoxy)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-21-carboxylate (CID 123796719) is methyl 15-ethenyl-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-4,10,14,19,20-pentamethyl-9-(2-propanoyloxyethoxy)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-21-carboxylate.

What is the SMILES notation for methyl 15-ethenyl-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-4,10,14,19,20-pentamethyl-9-(2-propanoyloxyethoxy)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-21-carboxylate?

The canonical SMILES for methyl 15-ethenyl-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-4,10,14,19,20-pentamethyl-9-(2-propanoyloxyethoxy)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-21-carboxylate is C=Cc1c2[nH]c(c1C)C=c1[nH]c(c(OCCOC(=O)CC)c1C)=Cc1[nH]c(c(C)c1CCC(=O)OCCO)C=C1NC(=C2)C2(C)C1=CC=C(C(=O)OC)C2C.

What is the InChIKey of methyl 15-ethenyl-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-4,10,14,19,20-pentamethyl-9-(2-propanoyloxyethoxy)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-21-carboxylate?

The InChIKey is HGSOLQFIQGUWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N4O8/c1-9-27-23(3)31-19-33-25(5)41(55-18-17-54-39(49)10-2)37(46-33)21-34-28(12-14-40(50)53-16-15-48)24(4)32(44-34)20-36-30-13-11-29(42(51)52-8)26(6)43(30,7)38(47-36)22-35(27)45-31/h9,11,13,19-22,26,44-48H,1,10,12,14-18H2,2-8H3.

What are the key properties of methyl 15-ethenyl-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-4,10,14,19,20-pentamethyl-9-(2-propanoyloxyethoxy)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-21-carboxylate?

methyl 15-ethenyl-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-4,10,14,19,20-pentamethyl-9-(2-propanoyloxyethoxy)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-21-carboxylate has a molecular weight of 750.89 g/mol, XLogP of 4.68, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 15-ethenyl-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-4,10,14,19,20-pentamethyl-9-(2-propanoyloxyethoxy)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-21-carboxylate is sourced from PubChem (CID 123796719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).