methyl 3-[(16Z)-11-ethyl-12,17,21,26-tetramethyl-16-(2,2,2-trifluoro-1-hydroxyethylidene)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13(25),14,17,19,21-undecaen-22-yl]propanoate

C34H33F3N4O3 — CID 177464299

About methyl 3-[(16Z)-11-ethyl-12,17,21,26-tetramethyl-16-(2,2,2-trifluoro-1-hydroxyethylidene)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13(25),14,17,19,21-undecaen-22-yl]propanoate

methyl 3-[(16Z)-11-ethyl-12,17,21,26-tetramethyl-16-(2,2,2-trifluoro-1-hydroxyethylidene)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13(25),14,17,19,21-undecaen-22-yl]propanoate (PubChem CID 177464299) has the molecular formula C34H33F3N4O3 and a molecular weight of 602.66 g/mol. Its IUPAC name is methyl 3-[(16Z)-11-ethyl-12,17,21,26-tetramethyl-16-(2,2,2-trifluoro-1-hydroxyethylidene)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13(25),14,17,19,21-undecaen-22-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(16Z)-11-ethyl-12,17,21,26-tetramethyl-16-(2,2,2-trifluoro-1-hydroxyethylidene)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13(25),14,17,19,21-undecaen-22-yl]propanoate
• PubChem CID: 177464299
• Molecular Formula: C34H33F3N4O3
• Molecular Weight: 602.66 g/mol
• Exact Mass: 602.25
• IUPAC Name: methyl 3-[(16Z)-11-ethyl-12,17,21,26-tetramethyl-16-(2,2,2-trifluoro-1-hydroxyethylidene)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13(25),14,17,19,21-undecaen-22-yl]propanoate
• SMILES: CCC1=C(C)C2=N/C1=C\C1=NC3=C(CCC3=C1C)C1=N/C(=C\c3[nH]c(/c(=C(\O)C(F)(F)F)c3C)=C\2)C(C)=C1CCC(=O)OC
• InChI: InChI=1S/C34H33F3N4O3/c1-7-19-15(2)23-14-28-30(33(43)34(35,36)37)18(5)26(39-28)12-24-17(4)21(10-11-29(42)44-6)32(40-24)22-9-8-20-16(3)25(41-31(20)22)13-27(19)38-23/h12-14,39,43H,7-11H2,1-6H3/b24-12-,27-13-,28-14-,33-30-
• InChIKey: QQRNDXPYVWDBJI-KKNRBYPOSA-N
• XLogP: 6.29
• TPSA: 99.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.66
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(16Z)-11-ethyl-12,17,21,26-tetramethyl-16-(2,2,2-trifluoro-1-hydroxyethylidene)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13(25),14,17,19,21-undecaen-22-yl]propanoate?

The IUPAC name of methyl 3-[(16Z)-11-ethyl-12,17,21,26-tetramethyl-16-(2,2,2-trifluoro-1-hydroxyethylidene)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13(25),14,17,19,21-undecaen-22-yl]propanoate (CID 177464299) is methyl 3-[(16Z)-11-ethyl-12,17,21,26-tetramethyl-16-(2,2,2-trifluoro-1-hydroxyethylidene)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13(25),14,17,19,21-undecaen-22-yl]propanoate.

What is the SMILES notation for methyl 3-[(16Z)-11-ethyl-12,17,21,26-tetramethyl-16-(2,2,2-trifluoro-1-hydroxyethylidene)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13(25),14,17,19,21-undecaen-22-yl]propanoate?

The canonical SMILES for methyl 3-[(16Z)-11-ethyl-12,17,21,26-tetramethyl-16-(2,2,2-trifluoro-1-hydroxyethylidene)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13(25),14,17,19,21-undecaen-22-yl]propanoate is CCC1=C(C)C2=N/C1=C\C1=NC3=C(CCC3=C1C)C1=N/C(=C\c3[nH]c(/c(=C(\O)C(F)(F)F)c3C)=C\2)C(C)=C1CCC(=O)OC.

What is the InChIKey of methyl 3-[(16Z)-11-ethyl-12,17,21,26-tetramethyl-16-(2,2,2-trifluoro-1-hydroxyethylidene)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13(25),14,17,19,21-undecaen-22-yl]propanoate?

The InChIKey is QQRNDXPYVWDBJI-KKNRBYPOSA-N. The full InChI is InChI=1S/C34H33F3N4O3/c1-7-19-15(2)23-14-28-30(33(43)34(35,36)37)18(5)26(39-28)12-24-17(4)21(10-11-29(42)44-6)32(40-24)22-9-8-20-16(3)25(41-31(20)22)13-27(19)38-23/h12-14,39,43H,7-11H2,1-6H3/b24-12-,27-13-,28-14-,33-30-.

What are the key properties of methyl 3-[(16Z)-11-ethyl-12,17,21,26-tetramethyl-16-(2,2,2-trifluoro-1-hydroxyethylidene)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13(25),14,17,19,21-undecaen-22-yl]propanoate?

methyl 3-[(16Z)-11-ethyl-12,17,21,26-tetramethyl-16-(2,2,2-trifluoro-1-hydroxyethylidene)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13(25),14,17,19,21-undecaen-22-yl]propanoate has a molecular weight of 602.66 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(16Z)-11-ethyl-12,17,21,26-tetramethyl-16-(2,2,2-trifluoro-1-hydroxyethylidene)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13(25),14,17,19,21-undecaen-22-yl]propanoate is sourced from PubChem (CID 177464299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).