methyl (3R,8Z,12E,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-[(E)-3-methylhex-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate

C42H50N4O6 — CID 169409248

About methyl (3R,8Z,12E,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-[(E)-3-methylhex-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate

methyl (3R,8Z,12E,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-[(E)-3-methylhex-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate (PubChem CID 169409248) has the molecular formula C42H50N4O6 and a molecular weight of 706.88 g/mol. Its IUPAC name is methyl (3R,8Z,12E,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-[(E)-3-methylhex-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,8Z,12E,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-[(E)-3-methylhex-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate
• PubChem CID: 169409248
• Molecular Formula: C42H50N4O6
• Molecular Weight: 706.88 g/mol
• Exact Mass: 706.37
• IUPAC Name: methyl (3R,8Z,12E,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-[(E)-3-methylhex-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate
• SMILES: C=Cc1c2[nH]c(c1C)/C=C1\NC(C3=c4[nH]/c(c(C)c4C(=O)[C@@H]3C(=O)OC)=C\c3[nH]c(/c(=C/O)c3CC)=C\2)[C@@H](CCC(=O)OC/C=C(\C)CCC)[C@@H]1C
• InChI: InChI=1S/C42H50N4O6/c1-9-12-21(4)15-16-52-35(48)14-13-27-23(6)30-17-29-22(5)25(10-2)32(43-29)19-34-28(20-47)26(11-3)33(44-34)18-31-24(7)36-40(46-31)37(39(27)45-30)38(41(36)49)42(50)51-8/h10,15,17-20,23,27,38-39,43-47H,2,9,11-14,16H2,1,3-8H3/b21-15+,28-20+,30-17-,31-18-,34-19-/t23-,27-,38+,39?/m0/s1
• InChIKey: JODTXXNAZDVPDR-YAQZJHHUSA-N
• XLogP: 4.23
• TPSA: 149.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.88
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	5
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,8Z,12E,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-[(E)-3-methylhex-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate?

The IUPAC name of methyl (3R,8Z,12E,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-[(E)-3-methylhex-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate (CID 169409248) is methyl (3R,8Z,12E,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-[(E)-3-methylhex-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate.

What is the SMILES notation for methyl (3R,8Z,12E,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-[(E)-3-methylhex-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate?

The canonical SMILES for methyl (3R,8Z,12E,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-[(E)-3-methylhex-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate is C=Cc1c2[nH]c(c1C)/C=C1\NC(C3=c4[nH]/c(c(C)c4C(=O)[C@@H]3C(=O)OC)=C\c3[nH]c(/c(=C/O)c3CC)=C\2)[C@@H](CCC(=O)OC/C=C(\C)CCC)[C@@H]1C.

What is the InChIKey of methyl (3R,8Z,12E,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-[(E)-3-methylhex-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate?

The InChIKey is JODTXXNAZDVPDR-YAQZJHHUSA-N. The full InChI is InChI=1S/C42H50N4O6/c1-9-12-21(4)15-16-52-35(48)14-13-27-23(6)30-17-29-22(5)25(10-2)32(43-29)19-34-28(20-47)26(11-3)33(44-34)18-31-24(7)36-40(46-31)37(39(27)45-30)38(41(36)49)42(50)51-8/h10,15,17-20,23,27,38-39,43-47H,2,9,11-14,16H2,1,3-8H3/b21-15+,28-20+,30-17-,31-18-,34-19-/t23-,27-,38+,39?/m0/s1.

What are the key properties of methyl (3R,8Z,12E,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-[(E)-3-methylhex-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate?

methyl (3R,8Z,12E,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-[(E)-3-methylhex-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate has a molecular weight of 706.88 g/mol, XLogP of 4.23, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,8Z,12E,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-[(E)-3-methylhex-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate is sourced from PubChem (CID 169409248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).