trimethyl (9S,10S)-15-ethyl-7-(2-methoxy-2-oxoethyl)-9-(3-methoxy-3-oxopropyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,11(27),12,14,16,18(25),21,23-undecaene-5,20,21-tricarboxylate

C43H48N4O10 — CID 11170236

About trimethyl (9S,10S)-15-ethyl-7-(2-methoxy-2-oxoethyl)-9-(3-methoxy-3-oxopropyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,11(27),12,14,16,18(25),21,23-undecaene-5,20,21-tricarboxylate

trimethyl (9S,10S)-15-ethyl-7-(2-methoxy-2-oxoethyl)-9-(3-methoxy-3-oxopropyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,11(27),12,14,16,18(25),21,23-undecaene-5,20,21-tricarboxylate (PubChem CID 11170236) has the molecular formula C43H48N4O10 and a molecular weight of 780.87 g/mol. Its IUPAC name is trimethyl (9S,10S)-15-ethyl-7-(2-methoxy-2-oxoethyl)-9-(3-methoxy-3-oxopropyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,11(27),12,14,16,18(25),21,23-undecaene-5,20,21-tricarboxylate.

Molecular Properties

• Compound Name: trimethyl (9S,10S)-15-ethyl-7-(2-methoxy-2-oxoethyl)-9-(3-methoxy-3-oxopropyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,11(27),12,14,16,18(25),21,23-undecaene-5,20,21-tricarboxylate
• PubChem CID: 11170236
• Molecular Formula: C43H48N4O10
• Molecular Weight: 780.87 g/mol
• Exact Mass: 780.34
• IUPAC Name: trimethyl (9S,10S)-15-ethyl-7-(2-methoxy-2-oxoethyl)-9-(3-methoxy-3-oxopropyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,11(27),12,14,16,18(25),21,23-undecaene-5,20,21-tricarboxylate
• SMILES: CCc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C1(C)C5=CC=C(C(=O)OC)C1C(=O)OC)c(C)c4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C
• InChI: InChI=1S/C43H48N4O10/c1-11-23-20(2)28-17-29-21(3)24(13-15-34(48)53-6)38(46-29)26(16-35(49)54-7)39-36(41(51)56-9)22(4)30(47-39)18-32-27-14-12-25(40(50)55-8)37(42(52)57-10)43(27,5)33(45-32)19-31(23)44-28/h12,14,17-19,21,24,37,44,47H,11,13,15-16H2,1-10H3/b28-17-,29-17-,30-18-,31-19-,32-18-,33-19-,38-26-,39-26-/t21-,24-,37?,43?/m0/s1
• InChIKey: HOQWACZKTHVEMM-NEAZFKOMSA-N
• XLogP: 6.08
• TPSA: 188.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.87
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
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 trimethyl (9S,10S)-15-ethyl-7-(2-methoxy-2-oxoethyl)-9-(3-methoxy-3-oxopropyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,11(27),12,14,16,18(25),21,23-undecaene-5,20,21-tricarboxylate?

The IUPAC name of trimethyl (9S,10S)-15-ethyl-7-(2-methoxy-2-oxoethyl)-9-(3-methoxy-3-oxopropyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,11(27),12,14,16,18(25),21,23-undecaene-5,20,21-tricarboxylate (CID 11170236) is trimethyl (9S,10S)-15-ethyl-7-(2-methoxy-2-oxoethyl)-9-(3-methoxy-3-oxopropyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,11(27),12,14,16,18(25),21,23-undecaene-5,20,21-tricarboxylate.

What is the SMILES notation for trimethyl (9S,10S)-15-ethyl-7-(2-methoxy-2-oxoethyl)-9-(3-methoxy-3-oxopropyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,11(27),12,14,16,18(25),21,23-undecaene-5,20,21-tricarboxylate?

The canonical SMILES for trimethyl (9S,10S)-15-ethyl-7-(2-methoxy-2-oxoethyl)-9-(3-methoxy-3-oxopropyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,11(27),12,14,16,18(25),21,23-undecaene-5,20,21-tricarboxylate is CCc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C1(C)C5=CC=C(C(=O)OC)C1C(=O)OC)c(C)c4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C.

What is the InChIKey of trimethyl (9S,10S)-15-ethyl-7-(2-methoxy-2-oxoethyl)-9-(3-methoxy-3-oxopropyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,11(27),12,14,16,18(25),21,23-undecaene-5,20,21-tricarboxylate?

The InChIKey is HOQWACZKTHVEMM-NEAZFKOMSA-N. The full InChI is InChI=1S/C43H48N4O10/c1-11-23-20(2)28-17-29-21(3)24(13-15-34(48)53-6)38(46-29)26(16-35(49)54-7)39-36(41(51)56-9)22(4)30(47-39)18-32-27-14-12-25(40(50)55-8)37(42(52)57-10)43(27,5)33(45-32)19-31(23)44-28/h12,14,17-19,21,24,37,44,47H,11,13,15-16H2,1-10H3/b28-17-,29-17-,30-18-,31-19-,32-18-,33-19-,38-26-,39-26-/t21-,24-,37?,43?/m0/s1.

What are the key properties of trimethyl (9S,10S)-15-ethyl-7-(2-methoxy-2-oxoethyl)-9-(3-methoxy-3-oxopropyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,11(27),12,14,16,18(25),21,23-undecaene-5,20,21-tricarboxylate?

trimethyl (9S,10S)-15-ethyl-7-(2-methoxy-2-oxoethyl)-9-(3-methoxy-3-oxopropyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,11(27),12,14,16,18(25),21,23-undecaene-5,20,21-tricarboxylate has a molecular weight of 780.87 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl (9S,10S)-15-ethyl-7-(2-methoxy-2-oxoethyl)-9-(3-methoxy-3-oxopropyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,11(27),12,14,16,18(25),21,23-undecaene-5,20,21-tricarboxylate is sourced from PubChem (CID 11170236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).