methyl 3-[(19Z,21S,22S)-11,16-diethyl-19-(hydroxymethylidene)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,12,14,16,18(24),20(23)-decaen-22-yl]propanoate

C35H40N4O3 — CID 135548263

About methyl 3-[(19Z,21S,22S)-11,16-diethyl-19-(hydroxymethylidene)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,12,14,16,18(24),20(23)-decaen-22-yl]propanoate

methyl 3-[(19Z,21S,22S)-11,16-diethyl-19-(hydroxymethylidene)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,12,14,16,18(24),20(23)-decaen-22-yl]propanoate (PubChem CID 135548263) has the molecular formula C35H40N4O3 and a molecular weight of 564.73 g/mol. Its IUPAC name is methyl 3-[(19Z,21S,22S)-11,16-diethyl-19-(hydroxymethylidene)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,12,14,16,18(24),20(23)-decaen-22-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(19Z,21S,22S)-11,16-diethyl-19-(hydroxymethylidene)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,12,14,16,18(24),20(23)-decaen-22-yl]propanoate
• PubChem CID: 135548263
• Molecular Formula: C35H40N4O3
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.31
• IUPAC Name: methyl 3-[(19Z,21S,22S)-11,16-diethyl-19-(hydroxymethylidene)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,12,14,16,18(24),20(23)-decaen-22-yl]propanoate
• SMILES: CCC1=C(C)C2=N/C1=C\c1[nH]c(c(CC)c1C)/C=C1\N=C3C(=C1C)CC/C3=C1/N=C(/C2=C/O)[C@@H](C)[C@@H]1CCC(=O)OC
• InChI: InChI=1S/C35H40N4O3/c1-8-21-17(3)27-14-30-22(9-2)19(5)32(38-30)26(16-40)33-20(6)24(12-13-31(41)42-7)35(39-33)25-11-10-23-18(4)28(37-34(23)25)15-29(21)36-27/h14-16,20,24,36,40H,8-13H2,1-7H3/b26-16+,28-15-,30-14-,35-25-/t20-,24-/m0/s1
• InChIKey: HPOHVCHSSLEKFN-DWKKUWHMSA-N
• XLogP: 7.68
• TPSA: 99.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(19Z,21S,22S)-11,16-diethyl-19-(hydroxymethylidene)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,12,14,16,18(24),20(23)-decaen-22-yl]propanoate?

The IUPAC name of methyl 3-[(19Z,21S,22S)-11,16-diethyl-19-(hydroxymethylidene)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,12,14,16,18(24),20(23)-decaen-22-yl]propanoate (CID 135548263) is methyl 3-[(19Z,21S,22S)-11,16-diethyl-19-(hydroxymethylidene)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,12,14,16,18(24),20(23)-decaen-22-yl]propanoate.

What is the SMILES notation for methyl 3-[(19Z,21S,22S)-11,16-diethyl-19-(hydroxymethylidene)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,12,14,16,18(24),20(23)-decaen-22-yl]propanoate?

The canonical SMILES for methyl 3-[(19Z,21S,22S)-11,16-diethyl-19-(hydroxymethylidene)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,12,14,16,18(24),20(23)-decaen-22-yl]propanoate is CCC1=C(C)C2=N/C1=C\c1[nH]c(c(CC)c1C)/C=C1\N=C3C(=C1C)CC/C3=C1/N=C(/C2=C/O)[C@@H](C)[C@@H]1CCC(=O)OC.

What is the InChIKey of methyl 3-[(19Z,21S,22S)-11,16-diethyl-19-(hydroxymethylidene)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,12,14,16,18(24),20(23)-decaen-22-yl]propanoate?

The InChIKey is HPOHVCHSSLEKFN-DWKKUWHMSA-N. The full InChI is InChI=1S/C35H40N4O3/c1-8-21-17(3)27-14-30-22(9-2)19(5)32(38-30)26(16-40)33-20(6)24(12-13-31(41)42-7)35(39-33)25-11-10-23-18(4)28(37-34(23)25)15-29(21)36-27/h14-16,20,24,36,40H,8-13H2,1-7H3/b26-16+,28-15-,30-14-,35-25-/t20-,24-/m0/s1.

What are the key properties of methyl 3-[(19Z,21S,22S)-11,16-diethyl-19-(hydroxymethylidene)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,12,14,16,18(24),20(23)-decaen-22-yl]propanoate?

methyl 3-[(19Z,21S,22S)-11,16-diethyl-19-(hydroxymethylidene)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,12,14,16,18(24),20(23)-decaen-22-yl]propanoate has a molecular weight of 564.73 g/mol, XLogP of 7.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(19Z,21S,22S)-11,16-diethyl-19-(hydroxymethylidene)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,12,14,16,18(24),20(23)-decaen-22-yl]propanoate is sourced from PubChem (CID 135548263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).