methyl 3-[(21S,22S)-16-[(dimethylamino)methyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate

C35H41N5O3 — CID 136753073

About methyl 3-[(21S,22S)-16-[(dimethylamino)methyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate

methyl 3-[(21S,22S)-16-[(dimethylamino)methyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate (PubChem CID 136753073) has the molecular formula C35H41N5O3 and a molecular weight of 579.75 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-16-[(dimethylamino)methyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(21S,22S)-16-[(dimethylamino)methyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
• PubChem CID: 136753073
• Molecular Formula: C35H41N5O3
• Molecular Weight: 579.75 g/mol
• Exact Mass: 579.32
• IUPAC Name: methyl 3-[(21S,22S)-16-[(dimethylamino)methyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
• SMILES: CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C\C5=N/C(=C\2)C(CN(C)C)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1
• InChI: InChI=1S/C35H41N5O3/c1-9-21-17(2)26-14-30-24(16-40(6)7)19(4)25(37-30)13-27-18(3)22(10-11-32(42)43-8)34(38-27)23-12-31(41)33-20(5)28(39-35(23)33)15-29(21)36-26/h13-15,18,22,38,41H,9-12,16H2,1-8H3/b27-13-,29-15-,30-14-,34-23-/t18-,22-/m0/s1
• InChIKey: RIKLCSRNSOQWPR-LWWFRZOYSA-N
• XLogP: 6.17
• TPSA: 98.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.75
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(21S,22S)-16-[(dimethylamino)methyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

The IUPAC name of methyl 3-[(21S,22S)-16-[(dimethylamino)methyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate (CID 136753073) is methyl 3-[(21S,22S)-16-[(dimethylamino)methyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate.

What is the SMILES notation for methyl 3-[(21S,22S)-16-[(dimethylamino)methyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

The canonical SMILES for methyl 3-[(21S,22S)-16-[(dimethylamino)methyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate is CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C\C5=N/C(=C\2)C(CN(C)C)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1.

What is the InChIKey of methyl 3-[(21S,22S)-16-[(dimethylamino)methyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

The InChIKey is RIKLCSRNSOQWPR-LWWFRZOYSA-N. The full InChI is InChI=1S/C35H41N5O3/c1-9-21-17(2)26-14-30-24(16-40(6)7)19(4)25(37-30)13-27-18(3)22(10-11-32(42)43-8)34(38-27)23-12-31(41)33-20(5)28(39-35(23)33)15-29(21)36-26/h13-15,18,22,38,41H,9-12,16H2,1-8H3/b27-13-,29-15-,30-14-,34-23-/t18-,22-/m0/s1.

What are the key properties of methyl 3-[(21S,22S)-16-[(dimethylamino)methyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

methyl 3-[(21S,22S)-16-[(dimethylamino)methyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate has a molecular weight of 579.75 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(21S,22S)-16-[(dimethylamino)methyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate is sourced from PubChem (CID 136753073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).