methyl (1Z,3R,4R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-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-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

C45H60N4O5 — CID 42627415

About methyl (1Z,3R,4R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-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-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

methyl (1Z,3R,4R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-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-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (PubChem CID 42627415) has the molecular formula C45H60N4O5 and a molecular weight of 737.00 g/mol. Its IUPAC name is methyl (1Z,3R,4R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-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-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1Z,3R,4R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-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-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
• PubChem CID: 42627415
• Molecular Formula: C45H60N4O5
• Molecular Weight: 737.00 g/mol
• Exact Mass: 736.46
• IUPAC Name: methyl (1Z,3R,4R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-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-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
• SMILES: CCc1c2[nH]c(c1C)/C=C1\N/C(=C3\c4[nH]c(c(C)c4[C@H](O)[C@@H]3C(=O)OC)/C=c3\[nH]/c(c(C)c3CC)=C\2)[C@@H](CCC(=O)OC/C=C(/C)CCCC(C)C)[C@@H]1C
• InChI: InChI=1S/C45H60N4O5/c1-11-29-25(6)32-20-34-27(8)31(16-17-38(50)54-19-18-24(5)15-13-14-23(3)4)42(48-34)40-41(45(52)53-10)44(51)39-28(9)35(49-43(39)40)22-37-30(12-2)26(7)33(47-37)21-36(29)46-32/h18,20-23,27,31,41,44,46-49,51H,11-17,19H2,1-10H3/b24-18-,33-21-,34-20-,37-22-,42-40-/t27-,31-,41+,44-/m0/s1
• InChIKey: MTQTXVAKFSOWGU-JRQNDTDJSA-N
• XLogP: 7.23
• TPSA: 132.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.00
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1Z,3R,4R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-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-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The IUPAC name of methyl (1Z,3R,4R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-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-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (CID 42627415) is methyl (1Z,3R,4R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-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-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

What is the SMILES notation for methyl (1Z,3R,4R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-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-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The canonical SMILES for methyl (1Z,3R,4R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-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-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate is CCc1c2[nH]c(c1C)/C=C1\N/C(=C3\c4[nH]c(c(C)c4[C@H](O)[C@@H]3C(=O)OC)/C=c3\[nH]/c(c(C)c3CC)=C\2)[C@@H](CCC(=O)OC/C=C(/C)CCCC(C)C)[C@@H]1C.

What is the InChIKey of methyl (1Z,3R,4R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-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-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The InChIKey is MTQTXVAKFSOWGU-JRQNDTDJSA-N. The full InChI is InChI=1S/C45H60N4O5/c1-11-29-25(6)32-20-34-27(8)31(16-17-38(50)54-19-18-24(5)15-13-14-23(3)4)42(48-34)40-41(45(52)53-10)44(51)39-28(9)35(49-43(39)40)22-37-30(12-2)26(7)33(47-37)21-36(29)46-32/h18,20-23,27,31,41,44,46-49,51H,11-17,19H2,1-10H3/b24-18-,33-21-,34-20-,37-22-,42-40-/t27-,31-,41+,44-/m0/s1.

What are the key properties of methyl (1Z,3R,4R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-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-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

methyl (1Z,3R,4R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-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-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate has a molecular weight of 737.00 g/mol, XLogP of 7.23, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1Z,3R,4R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-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-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate is sourced from PubChem (CID 42627415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).