methyl (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-23-oxido-4-oxo-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

C47H59N4O6- — CID 166593806

About methyl (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-23-oxido-4-oxo-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 (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-23-oxido-4-oxo-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 166593806) has the molecular formula C47H59N4O6- and a molecular weight of 776.01 g/mol. Its IUPAC name is methyl (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-23-oxido-4-oxo-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 (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-23-oxido-4-oxo-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: 166593806
• Molecular Formula: C47H59N4O6-
• Molecular Weight: 776.01 g/mol
• Exact Mass: 775.44
• IUPAC Name: methyl (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-23-oxido-4-oxo-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: C=Cc1c2[nH]c(c1C)/C=C1/[C@@H](C)[C@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC)C(=C3c4[nH]c(c(C)c4C(=O)[C@@H]3C(=O)OC)/C=c3\[nH]/c(c(C)c3CC)=C\2)N1[O-]
• InChI: InChI=1S/C47H59N4O6/c1-11-15-25(4)16-14-17-26(5)20-21-57-40(52)19-18-33-29(8)39-24-36-28(7)32(13-3)37(49-36)22-34-27(6)31(12-2)38(48-34)23-35-30(9)41-44(50-35)42(45(33)51(39)55)43(46(41)53)47(54)56-10/h13,20,22-25,29,33,43,48-50H,3,11-12,14-19,21H2,1-2,4-10H3/q-1/b26-20+,34-22-,38-23-,39-24-,45-42?/t25-,29+,33+,43-/m1/s1
• InChIKey: QQBMBQWXJCGPKO-LWKKKYJTSA-N
• XLogP: 8.45
• TPSA: 143.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.01
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-23-oxido-4-oxo-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 (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-23-oxido-4-oxo-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 166593806) is methyl (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-23-oxido-4-oxo-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 (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-23-oxido-4-oxo-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 (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-23-oxido-4-oxo-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 C=Cc1c2[nH]c(c1C)/C=C1/[C@@H](C)[C@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC)C(=C3c4[nH]c(c(C)c4C(=O)[C@@H]3C(=O)OC)/C=c3\[nH]/c(c(C)c3CC)=C\2)N1[O-].

What is the InChIKey of methyl (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-23-oxido-4-oxo-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 QQBMBQWXJCGPKO-LWKKKYJTSA-N. The full InChI is InChI=1S/C47H59N4O6/c1-11-15-25(4)16-14-17-26(5)20-21-57-40(52)19-18-33-29(8)39-24-36-28(7)32(13-3)37(49-36)22-34-27(6)31(12-2)38(48-34)23-35-30(9)41-44(50-35)42(45(33)51(39)55)43(46(41)53)47(54)56-10/h13,20,22-25,29,33,43,48-50H,3,11-12,14-19,21H2,1-2,4-10H3/q-1/b26-20+,34-22-,38-23-,39-24-,45-42?/t25-,29+,33+,43-/m1/s1.

What are the key properties of methyl (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-23-oxido-4-oxo-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 (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-23-oxido-4-oxo-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 776.01 g/mol, XLogP of 8.45, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-23-oxido-4-oxo-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 166593806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).