methyl (3R)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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),14,16,18,20(23),21-dodecaene-3-carboxylate

C36H36N4O5 — CID 136670759

About methyl (3R)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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),14,16,18,20(23),21-dodecaene-3-carboxylate

methyl (3R)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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),14,16,18,20(23),21-dodecaene-3-carboxylate (PubChem CID 136670759) has the molecular formula C36H36N4O5 and a molecular weight of 604.71 g/mol. Its IUPAC name is methyl (3R)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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),14,16,18,20(23),21-dodecaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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),14,16,18,20(23),21-dodecaene-3-carboxylate
• PubChem CID: 136670759
• Molecular Formula: C36H36N4O5
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.27
• IUPAC Name: methyl (3R)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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),14,16,18,20(23),21-dodecaene-3-carboxylate
• SMILES: C=Cc1c(C)/c2[nH]/c1=C\C1=N/C(=C\C3=C(C)C4=C(O)[C@H](C(=O)OC)/C(=C5/N=C(/C=2)C(C)=C5CCC(=O)OC)C4=N3)C(CC)=C1C
• InChI: InChI=1S/C36H36N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,32,37,42H,1,10-12H2,2-8H3/b23-13-,27-14-,28-15-,33-31-/t32-/m1/s1
• InChIKey: GXMRPLWPEOGTAE-QIEKGKSPSA-N
• XLogP: 4.93
• TPSA: 125.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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),14,16,18,20(23),21-dodecaene-3-carboxylate?

The IUPAC name of methyl (3R)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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),14,16,18,20(23),21-dodecaene-3-carboxylate (CID 136670759) is methyl (3R)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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),14,16,18,20(23),21-dodecaene-3-carboxylate.

What is the SMILES notation for methyl (3R)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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),14,16,18,20(23),21-dodecaene-3-carboxylate?

The canonical SMILES for methyl (3R)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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),14,16,18,20(23),21-dodecaene-3-carboxylate is C=Cc1c(C)/c2[nH]/c1=C\C1=N/C(=C\C3=C(C)C4=C(O)[C@H](C(=O)OC)/C(=C5/N=C(/C=2)C(C)=C5CCC(=O)OC)C4=N3)C(CC)=C1C.

What is the InChIKey of methyl (3R)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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),14,16,18,20(23),21-dodecaene-3-carboxylate?

The InChIKey is GXMRPLWPEOGTAE-QIEKGKSPSA-N. The full InChI is InChI=1S/C36H36N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,32,37,42H,1,10-12H2,2-8H3/b23-13-,27-14-,28-15-,33-31-/t32-/m1/s1.

What are the key properties of methyl (3R)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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),14,16,18,20(23),21-dodecaene-3-carboxylate?

methyl (3R)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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),14,16,18,20(23),21-dodecaene-3-carboxylate has a molecular weight of 604.71 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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),14,16,18,20(23),21-dodecaene-3-carboxylate is sourced from PubChem (CID 136670759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).