methyl 3-[(21S,22S)-26-ethyl-4-hydroxy-16-[(1S)-1-hydroxyethyl]-12,17,19,21-tetramethyl-11-(2-methylpropyl)-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

C38H46N4O4 — CID 136775329

About methyl 3-[(21S,22S)-26-ethyl-4-hydroxy-16-[(1S)-1-hydroxyethyl]-12,17,19,21-tetramethyl-11-(2-methylpropyl)-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)-26-ethyl-4-hydroxy-16-[(1S)-1-hydroxyethyl]-12,17,19,21-tetramethyl-11-(2-methylpropyl)-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 136775329) has the molecular formula C38H46N4O4 and a molecular weight of 622.81 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-26-ethyl-4-hydroxy-16-[(1S)-1-hydroxyethyl]-12,17,19,21-tetramethyl-11-(2-methylpropyl)-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)-26-ethyl-4-hydroxy-16-[(1S)-1-hydroxyethyl]-12,17,19,21-tetramethyl-11-(2-methylpropyl)-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: 136775329
• Molecular Formula: C38H46N4O4
• Molecular Weight: 622.81 g/mol
• Exact Mass: 622.35
• IUPAC Name: methyl 3-[(21S,22S)-26-ethyl-4-hydroxy-16-[(1S)-1-hydroxyethyl]-12,17,19,21-tetramethyl-11-(2-methylpropyl)-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=C2/C=C3\N=C(/C=C4\N=C(C(C)=C4[C@H](C)O)/C(C)=C4\N/C(=C5/CC(O)=C1C5=N2)[C@@H](CCC(=O)OC)[C@@H]4C)C(C)=C3CC(C)C
• InChI: InChI=1S/C38H46N4O4/c1-10-23-28-16-29-25(13-17(2)3)18(4)27(39-29)15-30-33(22(8)43)20(6)36(41-30)21(7)35-19(5)24(11-12-32(45)46-9)37(42-35)26-14-31(44)34(23)38(26)40-28/h15-17,19,22,24,42-44H,10-14H2,1-9H3/b29-16-,30-15-,35-21-,37-26-/t19-,22-,24-/m0/s1
• InChIKey: USZNLNSKKILETE-KYXBGPFXSA-N
• XLogP: 7.41
• TPSA: 115.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.81
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(21S,22S)-26-ethyl-4-hydroxy-16-[(1S)-1-hydroxyethyl]-12,17,19,21-tetramethyl-11-(2-methylpropyl)-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)-26-ethyl-4-hydroxy-16-[(1S)-1-hydroxyethyl]-12,17,19,21-tetramethyl-11-(2-methylpropyl)-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 136775329) is methyl 3-[(21S,22S)-26-ethyl-4-hydroxy-16-[(1S)-1-hydroxyethyl]-12,17,19,21-tetramethyl-11-(2-methylpropyl)-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)-26-ethyl-4-hydroxy-16-[(1S)-1-hydroxyethyl]-12,17,19,21-tetramethyl-11-(2-methylpropyl)-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)-26-ethyl-4-hydroxy-16-[(1S)-1-hydroxyethyl]-12,17,19,21-tetramethyl-11-(2-methylpropyl)-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=C2/C=C3\N=C(/C=C4\N=C(C(C)=C4[C@H](C)O)/C(C)=C4\N/C(=C5/CC(O)=C1C5=N2)[C@@H](CCC(=O)OC)[C@@H]4C)C(C)=C3CC(C)C.

What is the InChIKey of methyl 3-[(21S,22S)-26-ethyl-4-hydroxy-16-[(1S)-1-hydroxyethyl]-12,17,19,21-tetramethyl-11-(2-methylpropyl)-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 USZNLNSKKILETE-KYXBGPFXSA-N. The full InChI is InChI=1S/C38H46N4O4/c1-10-23-28-16-29-25(13-17(2)3)18(4)27(39-29)15-30-33(22(8)43)20(6)36(41-30)21(7)35-19(5)24(11-12-32(45)46-9)37(42-35)26-14-31(44)34(23)38(26)40-28/h15-17,19,22,24,42-44H,10-14H2,1-9H3/b29-16-,30-15-,35-21-,37-26-/t19-,22-,24-/m0/s1.

What are the key properties of methyl 3-[(21S,22S)-26-ethyl-4-hydroxy-16-[(1S)-1-hydroxyethyl]-12,17,19,21-tetramethyl-11-(2-methylpropyl)-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)-26-ethyl-4-hydroxy-16-[(1S)-1-hydroxyethyl]-12,17,19,21-tetramethyl-11-(2-methylpropyl)-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 622.81 g/mol, XLogP of 7.41, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(21S,22S)-26-ethyl-4-hydroxy-16-[(1S)-1-hydroxyethyl]-12,17,19,21-tetramethyl-11-(2-methylpropyl)-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 136775329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).