methyl 3-[(29S,30S)-24-ethenyl-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate

C40H38N6O2 — CID 139217645

About methyl 3-[(29S,30S)-24-ethenyl-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate

methyl 3-[(29S,30S)-24-ethenyl-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate (PubChem CID 139217645) has the molecular formula C40H38N6O2 and a molecular weight of 634.78 g/mol. Its IUPAC name is methyl 3-[(29S,30S)-24-ethenyl-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(29S,30S)-24-ethenyl-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate
• PubChem CID: 139217645
• Molecular Formula: C40H38N6O2
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.31
• IUPAC Name: methyl 3-[(29S,30S)-24-ethenyl-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate
• SMILES: C=CC1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6CC)c(C)c5-c1nc2ccccc2nc1-4)[C@@H](CCC(=O)OC)[C@@H]3C
• InChI: InChI=1S/C40H38N6O2/c1-8-23-19(3)28-16-30-21(5)25(14-15-34(47)48-7)37(45-30)36-38-35(39-40(36)44-27-13-11-10-12-26(27)43-39)22(6)31(46-38)18-33-24(9-2)20(4)29(42-33)17-32(23)41-28/h8,10-13,16-18,21,25,45-46H,1,9,14-15H2,2-7H3/b30-16-,32-17+,33-18-,37-36+/t21-,25-/m0/s1
• InChIKey: OTHRXMKOXHPMHQ-NICKBIQQSA-N
• XLogP: 9.23
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.78
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(29S,30S)-24-ethenyl-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate?

The IUPAC name of methyl 3-[(29S,30S)-24-ethenyl-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate (CID 139217645) is methyl 3-[(29S,30S)-24-ethenyl-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate.

What is the SMILES notation for methyl 3-[(29S,30S)-24-ethenyl-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate?

The canonical SMILES for methyl 3-[(29S,30S)-24-ethenyl-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate is C=CC1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6CC)c(C)c5-c1nc2ccccc2nc1-4)[C@@H](CCC(=O)OC)[C@@H]3C.

What is the InChIKey of methyl 3-[(29S,30S)-24-ethenyl-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate?

The InChIKey is OTHRXMKOXHPMHQ-NICKBIQQSA-N. The full InChI is InChI=1S/C40H38N6O2/c1-8-23-19(3)28-16-30-21(5)25(14-15-34(47)48-7)37(45-30)36-38-35(39-40(36)44-27-13-11-10-12-26(27)43-39)22(6)31(46-38)18-33-24(9-2)20(4)29(42-33)17-32(23)41-28/h8,10-13,16-18,21,25,45-46H,1,9,14-15H2,2-7H3/b30-16-,32-17+,33-18-,37-36+/t21-,25-/m0/s1.

What are the key properties of methyl 3-[(29S,30S)-24-ethenyl-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate?

methyl 3-[(29S,30S)-24-ethenyl-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate has a molecular weight of 634.78 g/mol, XLogP of 9.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(29S,30S)-24-ethenyl-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate is sourced from PubChem (CID 139217645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).