methyl 3-[(16Z,21S,22S)-11-ethyl-16-(1-hydroxypropylidene)-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(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoate

C35H38N4O4 — CID 177490335

About methyl 3-[(16Z,21S,22S)-11-ethyl-16-(1-hydroxypropylidene)-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(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoate

methyl 3-[(16Z,21S,22S)-11-ethyl-16-(1-hydroxypropylidene)-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(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoate (PubChem CID 177490335) has the molecular formula C35H38N4O4 and a molecular weight of 578.71 g/mol. Its IUPAC name is methyl 3-[(16Z,21S,22S)-11-ethyl-16-(1-hydroxypropylidene)-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(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(16Z,21S,22S)-11-ethyl-16-(1-hydroxypropylidene)-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(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoate
• PubChem CID: 177490335
• Molecular Formula: C35H38N4O4
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.29
• IUPAC Name: methyl 3-[(16Z,21S,22S)-11-ethyl-16-(1-hydroxypropylidene)-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(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoate
• SMILES: CCC1=C(C)/C2=C/C3=NC(=C(C)/C3=C(/O)CC)/C=C3\N/C(=C4/CC(=O)C5=C(C)/C(=C/C1=N2)N=C54)[C@@H](CCC(=O)OC)[C@@H]3C
• InChI: InChI=1S/C35H38N4O4/c1-8-20-16(3)23-15-28-32(29(40)9-2)18(5)25(37-28)13-24-17(4)21(10-11-31(42)43-7)34(38-24)22-12-30(41)33-19(6)26(39-35(22)33)14-27(20)36-23/h13-15,17,21,38,40H,8-12H2,1-7H3/b23-15-,24-13-,26-14-,32-29-,34-22-/t17-,21-/m0/s1
• InChIKey: YTOOFHJJZDMVAR-YIMKMABLSA-N
• XLogP: 6.59
• TPSA: 112.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(16Z,21S,22S)-11-ethyl-16-(1-hydroxypropylidene)-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(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoate?

The IUPAC name of methyl 3-[(16Z,21S,22S)-11-ethyl-16-(1-hydroxypropylidene)-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(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoate (CID 177490335) is methyl 3-[(16Z,21S,22S)-11-ethyl-16-(1-hydroxypropylidene)-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(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoate.

What is the SMILES notation for methyl 3-[(16Z,21S,22S)-11-ethyl-16-(1-hydroxypropylidene)-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(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoate?

The canonical SMILES for methyl 3-[(16Z,21S,22S)-11-ethyl-16-(1-hydroxypropylidene)-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(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoate is CCC1=C(C)/C2=C/C3=NC(=C(C)/C3=C(/O)CC)/C=C3\N/C(=C4/CC(=O)C5=C(C)/C(=C/C1=N2)N=C54)[C@@H](CCC(=O)OC)[C@@H]3C.

What is the InChIKey of methyl 3-[(16Z,21S,22S)-11-ethyl-16-(1-hydroxypropylidene)-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(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoate?

The InChIKey is YTOOFHJJZDMVAR-YIMKMABLSA-N. The full InChI is InChI=1S/C35H38N4O4/c1-8-20-16(3)23-15-28-32(29(40)9-2)18(5)25(37-28)13-24-17(4)21(10-11-31(42)43-7)34(38-24)22-12-30(41)33-19(6)26(39-35(22)33)14-27(20)36-23/h13-15,17,21,38,40H,8-12H2,1-7H3/b23-15-,24-13-,26-14-,32-29-,34-22-/t17-,21-/m0/s1.

What are the key properties of methyl 3-[(16Z,21S,22S)-11-ethyl-16-(1-hydroxypropylidene)-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(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoate?

methyl 3-[(16Z,21S,22S)-11-ethyl-16-(1-hydroxypropylidene)-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(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoate has a molecular weight of 578.71 g/mol, XLogP of 6.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(16Z,21S,22S)-11-ethyl-16-(1-hydroxypropylidene)-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(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoate is sourced from PubChem (CID 177490335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).