methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-(1-hydroxyethenyl)-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate

C36H42N4O6 — CID 42626913

About methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-(1-hydroxyethenyl)-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate

methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-(1-hydroxyethenyl)-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate (PubChem CID 42626913) has the molecular formula C36H42N4O6 and a molecular weight of 626.75 g/mol. Its IUPAC name is methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-(1-hydroxyethenyl)-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-(1-hydroxyethenyl)-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate
• PubChem CID: 42626913
• Molecular Formula: C36H42N4O6
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.31
• IUPAC Name: methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-(1-hydroxyethenyl)-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate
• SMILES: C=C(O)c1c2[nH]c(c1C)/C=C1\N/C(=C3\c4[nH]c(c(C)c4C(=O)[C@@H]3C(=O)OC)/C=C3\N/C(=C\2)[C@H](C)[C@H]3CC)[C@@H](CCC(=O)OC)[C@@H]1C
• InChI: InChI=1S/C36H42N4O6/c1-9-20-15(2)22-14-27-29(19(6)41)17(4)24(38-27)12-23-16(3)21(10-11-28(42)45-7)33(39-23)31-32(36(44)46-8)35(43)30-18(5)25(40-34(30)31)13-26(20)37-22/h12-16,20-21,32,37-41H,6,9-11H2,1-5,7-8H3/b22-14-,23-12-,26-13-,33-31-/t15-,16+,20-,21+,32-/m1/s1
• InChIKey: IRCJIOMEJOAXSI-HCCCDUMFSA-N
• XLogP: 6.00
• TPSA: 145.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-(1-hydroxyethenyl)-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate?

The IUPAC name of methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-(1-hydroxyethenyl)-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate (CID 42626913) is methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-(1-hydroxyethenyl)-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate.

What is the SMILES notation for methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-(1-hydroxyethenyl)-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate?

The canonical SMILES for methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-(1-hydroxyethenyl)-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate is C=C(O)c1c2[nH]c(c1C)/C=C1\N/C(=C3\c4[nH]c(c(C)c4C(=O)[C@@H]3C(=O)OC)/C=C3\N/C(=C\2)[C@H](C)[C@H]3CC)[C@@H](CCC(=O)OC)[C@@H]1C.

What is the InChIKey of methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-(1-hydroxyethenyl)-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate?

The InChIKey is IRCJIOMEJOAXSI-HCCCDUMFSA-N. The full InChI is InChI=1S/C36H42N4O6/c1-9-20-15(2)22-14-27-29(19(6)41)17(4)24(38-27)12-23-16(3)21(10-11-28(42)45-7)33(39-23)31-32(36(44)46-8)35(43)30-18(5)25(40-34(30)31)13-26(20)37-22/h12-16,20-21,32,37-41H,6,9-11H2,1-5,7-8H3/b22-14-,23-12-,26-13-,33-31-/t15-,16+,20-,21+,32-/m1/s1.

What are the key properties of methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-(1-hydroxyethenyl)-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate?

methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-(1-hydroxyethenyl)-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate has a molecular weight of 626.75 g/mol, XLogP of 6.00, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-(1-hydroxyethenyl)-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate is sourced from PubChem (CID 42626913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).