methyl (3R,8Z,14Z,18R,19Z,21S,22S)-16-ethenyl-11-ethyl-18-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,19-octaene-3-carboxylate

C36H42N4O6 — CID 175679149

About methyl (3R,8Z,14Z,18R,19Z,21S,22S)-16-ethenyl-11-ethyl-18-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,19-octaene-3-carboxylate

methyl (3R,8Z,14Z,18R,19Z,21S,22S)-16-ethenyl-11-ethyl-18-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,19-octaene-3-carboxylate (PubChem CID 175679149) has the molecular formula C36H42N4O6 and a molecular weight of 626.75 g/mol. Its IUPAC name is methyl (3R,8Z,14Z,18R,19Z,21S,22S)-16-ethenyl-11-ethyl-18-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,19-octaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,8Z,14Z,18R,19Z,21S,22S)-16-ethenyl-11-ethyl-18-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,19-octaene-3-carboxylate
• PubChem CID: 175679149
• Molecular Formula: C36H42N4O6
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.31
• IUPAC Name: methyl (3R,8Z,14Z,18R,19Z,21S,22S)-16-ethenyl-11-ethyl-18-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,19-octaene-3-carboxylate
• SMILES: C=CC1=C(C)[C@]2(O)/C=C3\NC(C4=c5[nH]/c(c(C)c5C(=O)[C@@H]4C(=O)OC)=C\c4[nH]c(c(C)c4CC)/C=C/1N2)[C@@H](CCC(=O)OC)[C@@H]3C
• InChI: InChI=1S/C36H42N4O6/c1-9-20-16(3)23-14-26-21(10-2)19(6)36(44,40-26)15-27-17(4)22(11-12-28(41)45-7)32(39-27)30-31(35(43)46-8)34(42)29-18(5)24(38-33(29)30)13-25(20)37-23/h10,13-15,17,22,31-32,37-40,44H,2,9,11-12H2,1,3-8H3/b24-13-,26-14-,27-15-/t17-,22-,31+,32?,36+/m0/s1
• InChIKey: JNSFCCLEXZAGSQ-AOGAYHLNSA-N
• XLogP: 2.70
• TPSA: 145.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3R,8Z,14Z,18R,19Z,21S,22S)-16-ethenyl-11-ethyl-18-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,19-octaene-3-carboxylate?

The IUPAC name of methyl (3R,8Z,14Z,18R,19Z,21S,22S)-16-ethenyl-11-ethyl-18-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,19-octaene-3-carboxylate (CID 175679149) is methyl (3R,8Z,14Z,18R,19Z,21S,22S)-16-ethenyl-11-ethyl-18-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,19-octaene-3-carboxylate.

What is the SMILES notation for methyl (3R,8Z,14Z,18R,19Z,21S,22S)-16-ethenyl-11-ethyl-18-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,19-octaene-3-carboxylate?

The canonical SMILES for methyl (3R,8Z,14Z,18R,19Z,21S,22S)-16-ethenyl-11-ethyl-18-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,19-octaene-3-carboxylate is C=CC1=C(C)[C@]2(O)/C=C3\NC(C4=c5[nH]/c(c(C)c5C(=O)[C@@H]4C(=O)OC)=C\c4[nH]c(c(C)c4CC)/C=C/1N2)[C@@H](CCC(=O)OC)[C@@H]3C.

What is the InChIKey of methyl (3R,8Z,14Z,18R,19Z,21S,22S)-16-ethenyl-11-ethyl-18-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,19-octaene-3-carboxylate?

The InChIKey is JNSFCCLEXZAGSQ-AOGAYHLNSA-N. The full InChI is InChI=1S/C36H42N4O6/c1-9-20-16(3)23-14-26-21(10-2)19(6)36(44,40-26)15-27-17(4)22(11-12-28(41)45-7)32(39-27)30-31(35(43)46-8)34(42)29-18(5)24(38-33(29)30)13-25(20)37-23/h10,13-15,17,22,31-32,37-40,44H,2,9,11-12H2,1,3-8H3/b24-13-,26-14-,27-15-/t17-,22-,31+,32?,36+/m0/s1.

What are the key properties of methyl (3R,8Z,14Z,18R,19Z,21S,22S)-16-ethenyl-11-ethyl-18-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,19-octaene-3-carboxylate?

methyl (3R,8Z,14Z,18R,19Z,21S,22S)-16-ethenyl-11-ethyl-18-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,19-octaene-3-carboxylate has a molecular weight of 626.75 g/mol, XLogP of 2.70, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,8Z,14Z,18R,19Z,21S,22S)-16-ethenyl-11-ethyl-18-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,19-octaene-3-carboxylate is sourced from PubChem (CID 175679149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).