methyl (3R,4R,8Z,14Z,16R,19Z,21S,22S)-22-[3-[(Z,7S)-3,7-dimethylnon-2-enoxy]-3-oxopropyl]-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-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

C46H64N4O5 — CID 46846279

About methyl (3R,4R,8Z,14Z,16R,19Z,21S,22S)-22-[3-[(Z,7S)-3,7-dimethylnon-2-enoxy]-3-oxopropyl]-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-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,4R,8Z,14Z,16R,19Z,21S,22S)-22-[3-[(Z,7S)-3,7-dimethylnon-2-enoxy]-3-oxopropyl]-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-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 46846279) has the molecular formula C46H64N4O5 and a molecular weight of 753.04 g/mol. Its IUPAC name is methyl (3R,4R,8Z,14Z,16R,19Z,21S,22S)-22-[3-[(Z,7S)-3,7-dimethylnon-2-enoxy]-3-oxopropyl]-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-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,4R,8Z,14Z,16R,19Z,21S,22S)-22-[3-[(Z,7S)-3,7-dimethylnon-2-enoxy]-3-oxopropyl]-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-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: 46846279
• Molecular Formula: C46H64N4O5
• Molecular Weight: 753.04 g/mol
• Exact Mass: 752.49
• IUPAC Name: methyl (3R,4R,8Z,14Z,16R,19Z,21S,22S)-22-[3-[(Z,7S)-3,7-dimethylnon-2-enoxy]-3-oxopropyl]-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-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: CCc1c2[nH]c(c1C)/C=C1\NC(=C(C)[C@H]1CC)/C=C1\NC(C3=c4[nH]/c(c(C)c4[C@H](O)[C@@H]3C(=O)OC)=C\2)[C@@H](CCC(=O)OC/C=C(/C)CCC[C@@H](C)CC)[C@@H]1C
• InChI: InChI=1S/C46H64N4O5/c1-11-24(4)15-14-16-25(5)19-20-55-39(51)18-17-32-28(8)35-21-33-26(6)30(12-2)37(47-33)22-34-27(7)31(13-3)38(48-34)23-36-29(9)40-44(50-36)41(43(32)49-35)42(45(40)52)46(53)54-10/h19,21-24,28,30,32,42-43,45,47-50,52H,11-18,20H2,1-10H3/b25-19-,35-21-,36-23-,37-22-/t24-,28-,30+,32-,42+,43?,45-/m0/s1
• InChIKey: ABKYMBGXUSMAIQ-AZUKDBCPSA-N
• XLogP: 7.19
• TPSA: 128.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.04
LogP ≤ 5	7.19
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,4R,8Z,14Z,16R,19Z,21S,22S)-22-[3-[(Z,7S)-3,7-dimethylnon-2-enoxy]-3-oxopropyl]-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-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,4R,8Z,14Z,16R,19Z,21S,22S)-22-[3-[(Z,7S)-3,7-dimethylnon-2-enoxy]-3-oxopropyl]-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-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 46846279) is methyl (3R,4R,8Z,14Z,16R,19Z,21S,22S)-22-[3-[(Z,7S)-3,7-dimethylnon-2-enoxy]-3-oxopropyl]-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-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,4R,8Z,14Z,16R,19Z,21S,22S)-22-[3-[(Z,7S)-3,7-dimethylnon-2-enoxy]-3-oxopropyl]-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-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,4R,8Z,14Z,16R,19Z,21S,22S)-22-[3-[(Z,7S)-3,7-dimethylnon-2-enoxy]-3-oxopropyl]-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-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 CCc1c2[nH]c(c1C)/C=C1\NC(=C(C)[C@H]1CC)/C=C1\NC(C3=c4[nH]/c(c(C)c4[C@H](O)[C@@H]3C(=O)OC)=C\2)[C@@H](CCC(=O)OC/C=C(/C)CCC[C@@H](C)CC)[C@@H]1C.

What is the InChIKey of methyl (3R,4R,8Z,14Z,16R,19Z,21S,22S)-22-[3-[(Z,7S)-3,7-dimethylnon-2-enoxy]-3-oxopropyl]-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-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 ABKYMBGXUSMAIQ-AZUKDBCPSA-N. The full InChI is InChI=1S/C46H64N4O5/c1-11-24(4)15-14-16-25(5)19-20-55-39(51)18-17-32-28(8)35-21-33-26(6)30(12-2)37(47-33)22-34-27(7)31(13-3)38(48-34)23-36-29(9)40-44(50-36)41(43(32)49-35)42(45(40)52)46(53)54-10/h19,21-24,28,30,32,42-43,45,47-50,52H,11-18,20H2,1-10H3/b25-19-,35-21-,36-23-,37-22-/t24-,28-,30+,32-,42+,43?,45-/m0/s1.

What are the key properties of methyl (3R,4R,8Z,14Z,16R,19Z,21S,22S)-22-[3-[(Z,7S)-3,7-dimethylnon-2-enoxy]-3-oxopropyl]-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-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,4R,8Z,14Z,16R,19Z,21S,22S)-22-[3-[(Z,7S)-3,7-dimethylnon-2-enoxy]-3-oxopropyl]-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-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 753.04 g/mol, XLogP of 7.19, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4R,8Z,14Z,16R,19Z,21S,22S)-22-[3-[(Z,7S)-3,7-dimethylnon-2-enoxy]-3-oxopropyl]-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-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 46846279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).