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

C40H50N4O5 — CID 139592352

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

methyl (3R,4S,8Z,14Z,16R,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaene-3-carboxylate (PubChem CID 139592352) has the molecular formula C40H50N4O5 and a molecular weight of 666.86 g/mol. Its IUPAC name is methyl (3R,4S,8Z,14Z,16R,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,4S,8Z,14Z,16R,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaene-3-carboxylate
• PubChem CID: 139592352
• Molecular Formula: C40H50N4O5
• Molecular Weight: 666.86 g/mol
• Exact Mass: 666.38
• IUPAC Name: methyl (3R,4S,8Z,14Z,16R,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaene-3-carboxylate
• SMILES: C=C[C@@H]1C(C)=C2/C=C3\NC(C4=c5[nH]/c(c(C)c5[C@@H](O)[C@@H]4C(=O)OC)=C\c4[nH]c(c(C)c4CC)/C=C/1N2)[C@@H](CCC(=O)OCC=C(C)C)[C@@H]3C
• InChI: InChI=1S/C40H50N4O5/c1-10-24-20(5)27-16-29-22(7)26(12-13-33(45)49-15-14-19(3)4)37(43-29)35-36(40(47)48-9)39(46)34-23(8)30(44-38(34)35)18-32-25(11-2)21(6)28(42-32)17-31(24)41-27/h10,14,16-18,22,24,26,36-37,39,41-44,46H,1,11-13,15H2,2-9H3/b29-16-,30-18-,31-17-/t22-,24+,26-,36+,37?,39+/m0/s1
• InChIKey: OVBLHLRSBKMWJC-RDSGTNJESA-N
• XLogP: 4.77
• TPSA: 128.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.86
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (3R,4S,8Z,14Z,16R,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaene-3-carboxylate (CID 139592352) is methyl (3R,4S,8Z,14Z,16R,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaene-3-carboxylate.

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

The canonical SMILES for methyl (3R,4S,8Z,14Z,16R,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaene-3-carboxylate is C=C[C@@H]1C(C)=C2/C=C3\NC(C4=c5[nH]/c(c(C)c5[C@@H](O)[C@@H]4C(=O)OC)=C\c4[nH]c(c(C)c4CC)/C=C/1N2)[C@@H](CCC(=O)OCC=C(C)C)[C@@H]3C.

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

The InChIKey is OVBLHLRSBKMWJC-RDSGTNJESA-N. The full InChI is InChI=1S/C40H50N4O5/c1-10-24-20(5)27-16-29-22(7)26(12-13-33(45)49-15-14-19(3)4)37(43-29)35-36(40(47)48-9)39(46)34-23(8)30(44-38(34)35)18-32-25(11-2)21(6)28(42-32)17-31(24)41-27/h10,14,16-18,22,24,26,36-37,39,41-44,46H,1,11-13,15H2,2-9H3/b29-16-,30-18-,31-17-/t22-,24+,26-,36+,37?,39+/m0/s1.

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

methyl (3R,4S,8Z,14Z,16R,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaene-3-carboxylate has a molecular weight of 666.86 g/mol, XLogP of 4.77, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4S,8Z,14Z,16R,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaene-3-carboxylate is sourced from PubChem (CID 139592352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).