dimethyl (19R,20S)-5-ethenyl-10,14-bis[3-(2-hydroxyethoxy)-3-oxopropyl]-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate

C44H48N4O10 — CID 173481973

About dimethyl (19R,20S)-5-ethenyl-10,14-bis[3-(2-hydroxyethoxy)-3-oxopropyl]-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate

dimethyl (19R,20S)-5-ethenyl-10,14-bis[3-(2-hydroxyethoxy)-3-oxopropyl]-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate (PubChem CID 173481973) has the molecular formula C44H48N4O10 and a molecular weight of 792.89 g/mol. Its IUPAC name is dimethyl (19R,20S)-5-ethenyl-10,14-bis[3-(2-hydroxyethoxy)-3-oxopropyl]-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (19R,20S)-5-ethenyl-10,14-bis[3-(2-hydroxyethoxy)-3-oxopropyl]-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate
• PubChem CID: 173481973
• Molecular Formula: C44H48N4O10
• Molecular Weight: 792.89 g/mol
• Exact Mass: 792.34
• IUPAC Name: dimethyl (19R,20S)-5-ethenyl-10,14-bis[3-(2-hydroxyethoxy)-3-oxopropyl]-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate
• SMILES: C=CC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OCCO)c(CCC(=O)OCCO)c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC
• InChI: InChI=1S/C44H48N4O10/c1-8-26-23(2)32-20-37-30-12-9-29(42(53)55-6)41(43(54)56-7)44(30,5)38(48-37)22-33-25(4)28(11-14-40(52)58-18-16-50)36(47-33)21-35-27(10-13-39(51)57-17-15-49)24(3)31(46-35)19-34(26)45-32/h8-9,12,19-22,41,46-47,49-50H,1,10-11,13-18H2,2-7H3/b31-19-,32-20-,33-22-,34-19-,35-21-,36-21-,37-20-,38-22-/t41-,44+/m0/s1
• InChIKey: QLWCWJMKGHFPHH-CUFIPODPSA-N
• XLogP: 5.23
• TPSA: 203.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.89
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl (19R,20S)-5-ethenyl-10,14-bis[3-(2-hydroxyethoxy)-3-oxopropyl]-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate?

The IUPAC name of dimethyl (19R,20S)-5-ethenyl-10,14-bis[3-(2-hydroxyethoxy)-3-oxopropyl]-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate (CID 173481973) is dimethyl (19R,20S)-5-ethenyl-10,14-bis[3-(2-hydroxyethoxy)-3-oxopropyl]-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate.

What is the SMILES notation for dimethyl (19R,20S)-5-ethenyl-10,14-bis[3-(2-hydroxyethoxy)-3-oxopropyl]-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate?

The canonical SMILES for dimethyl (19R,20S)-5-ethenyl-10,14-bis[3-(2-hydroxyethoxy)-3-oxopropyl]-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate is C=CC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OCCO)c(CCC(=O)OCCO)c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC.

What is the InChIKey of dimethyl (19R,20S)-5-ethenyl-10,14-bis[3-(2-hydroxyethoxy)-3-oxopropyl]-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate?

The InChIKey is QLWCWJMKGHFPHH-CUFIPODPSA-N. The full InChI is InChI=1S/C44H48N4O10/c1-8-26-23(2)32-20-37-30-12-9-29(42(53)55-6)41(43(54)56-7)44(30,5)38(48-37)22-33-25(4)28(11-14-40(52)58-18-16-50)36(47-33)21-35-27(10-13-39(51)57-17-15-49)24(3)31(46-35)19-34(26)45-32/h8-9,12,19-22,41,46-47,49-50H,1,10-11,13-18H2,2-7H3/b31-19-,32-20-,33-22-,34-19-,35-21-,36-21-,37-20-,38-22-/t41-,44+/m0/s1.

What are the key properties of dimethyl (19R,20S)-5-ethenyl-10,14-bis[3-(2-hydroxyethoxy)-3-oxopropyl]-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate?

dimethyl (19R,20S)-5-ethenyl-10,14-bis[3-(2-hydroxyethoxy)-3-oxopropyl]-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate has a molecular weight of 792.89 g/mol, XLogP of 5.23, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (19R,20S)-5-ethenyl-10,14-bis[3-(2-hydroxyethoxy)-3-oxopropyl]-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate is sourced from PubChem (CID 173481973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).