methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2R,3R)-3-[(6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl]oxypropyl]-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

C55H76N4O6 — CID 155487997

About methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2R,3R)-3-[(6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl]oxypropyl]-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,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2R,3R)-3-[(6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl]oxypropyl]-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 155487997) has the molecular formula C55H76N4O6 and a molecular weight of 889.23 g/mol. Its IUPAC name is methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2R,3R)-3-[(6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl]oxypropyl]-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,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2R,3R)-3-[(6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl]oxypropyl]-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: 155487997
• Molecular Formula: C55H76N4O6
• Molecular Weight: 889.23 g/mol
• Exact Mass: 888.58
• IUPAC Name: methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2R,3R)-3-[(6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl]oxypropyl]-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\N/C(=C3\c4[nH]c(c(C)c4C(=O)[C@@H]3C(=O)OC)/C=c3\[nH]/c(c(C)c3CC)=C\2)[C@@H](CCC(=O)O[C@H]2O[C@@H]2C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1C
• InChI: InChI=1S/C55H76N4O6/c1-13-37-33(8)40-26-42-35(10)39(24-25-46(60)64-55-53(65-55)32(7)23-17-22-31(6)21-16-20-30(5)19-15-18-29(3)4)50(58-42)48-49(54(62)63-12)52(61)47-36(11)43(59-51(47)48)28-45-38(14-2)34(9)41(57-45)27-44(37)56-40/h13,26-32,35,39,49,53,55-59H,1,14-25H2,2-12H3/b41-27-,42-26-,45-28-,50-48-/t30-,31-,32?,35+,39+,49-,53-,55+/m1/s1
• InChIKey: BXEOUSIQXHPKNX-SAXSCGDDSA-N
• XLogP: 10.49
• TPSA: 141.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.23
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2R,3R)-3-[(6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl]oxypropyl]-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,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2R,3R)-3-[(6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl]oxypropyl]-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 155487997) is methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2R,3R)-3-[(6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl]oxypropyl]-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,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2R,3R)-3-[(6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl]oxypropyl]-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,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2R,3R)-3-[(6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl]oxypropyl]-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\N/C(=C3\c4[nH]c(c(C)c4C(=O)[C@@H]3C(=O)OC)/C=c3\[nH]/c(c(C)c3CC)=C\2)[C@@H](CCC(=O)O[C@H]2O[C@@H]2C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1C.

What is the InChIKey of methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2R,3R)-3-[(6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl]oxypropyl]-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 BXEOUSIQXHPKNX-SAXSCGDDSA-N. The full InChI is InChI=1S/C55H76N4O6/c1-13-37-33(8)40-26-42-35(10)39(24-25-46(60)64-55-53(65-55)32(7)23-17-22-31(6)21-16-20-30(5)19-15-18-29(3)4)50(58-42)48-49(54(62)63-12)52(61)47-36(11)43(59-51(47)48)28-45-38(14-2)34(9)41(57-45)27-44(37)56-40/h13,26-32,35,39,49,53,55-59H,1,14-25H2,2-12H3/b41-27-,42-26-,45-28-,50-48-/t30-,31-,32?,35+,39+,49-,53-,55+/m1/s1.

What are the key properties of methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2R,3R)-3-[(6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl]oxypropyl]-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,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2R,3R)-3-[(6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl]oxypropyl]-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 889.23 g/mol, XLogP of 10.49, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2R,3R)-3-[(6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl]oxypropyl]-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 155487997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).