methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate

C39H44N4O6 — CID 155819258

About methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate

methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate (PubChem CID 155819258) has the molecular formula C39H44N4O6 and a molecular weight of 664.80 g/mol. Its IUPAC name is methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate
• PubChem CID: 155819258
• Molecular Formula: C39H44N4O6
• Molecular Weight: 664.80 g/mol
• Exact Mass: 664.33
• IUPAC Name: methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate
• SMILES: CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6=C(O)[C@@H]5C(=O)OC)[C@@H](CCC(=O)OCC=C(C)C)[C@@H]4C)c(C)c3=CO
• InChI: InChI=1S/C39H44N4O6/c1-9-23-19(4)27-15-31-25(17-44)21(6)26(41-31)14-28-20(5)24(10-11-32(45)49-13-12-18(2)3)36(42-28)34-35(39(47)48-8)38(46)33-22(7)29(43-37(33)34)16-30(23)40-27/h12,14-17,20,24,35,41,43-44,46H,9-11,13H2,1-8H3/b25-17?,28-14-,30-16-,31-15-/t20-,24-,35+/m0/s1
• InChIKey: AUZBFAYZHLWSJV-PXAUKPRHSA-N
• XLogP: 6.68
• TPSA: 150.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.80
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate?

The IUPAC name of methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate (CID 155819258) is methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate.

What is the SMILES notation for methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate?

The canonical SMILES for methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate is CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6=C(O)[C@@H]5C(=O)OC)[C@@H](CCC(=O)OCC=C(C)C)[C@@H]4C)c(C)c3=CO.

What is the InChIKey of methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate?

The InChIKey is AUZBFAYZHLWSJV-PXAUKPRHSA-N. The full InChI is InChI=1S/C39H44N4O6/c1-9-23-19(4)27-15-31-25(17-44)21(6)26(41-31)14-28-20(5)24(10-11-32(45)49-13-12-18(2)3)36(42-28)34-35(39(47)48-8)38(46)33-22(7)29(43-37(33)34)16-30(23)40-27/h12,14-17,20,24,35,41,43-44,46H,9-11,13H2,1-8H3/b25-17?,28-14-,30-16-,31-15-/t20-,24-,35+/m0/s1.

What are the key properties of methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate?

methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate has a molecular weight of 664.80 g/mol, XLogP of 6.68, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate is sourced from PubChem (CID 155819258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).