3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]-N-(3-triethoxysilylpropyl)propanamide

C42H57N5O6Si — CID 136749727

IUPAC3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]-N-(3-triethoxysilylpropyl)propanamide
SMILESCCO[Si](CCCNC(=O)CC[C@@H]1/C2=C3\CC(O)=C4C3=NC(=C4C)/C=C3\N=C(/C=C4\N=C(/C=C(\N2)[C@H]1C)C(C)=C4C(C)O)C(C)=C3CC)(OCC)OCC
InChIInChI=1S/C42H57N5O6Si/c1-10-28-23(5)31-22-36-39(27(9)48)25(7)33(45-36)20-32-24(6)29(15-16-38(50)43-17-14-18-54(51-11-2,52-12-3)53-13-4)41(46-32)30-19-37(49)40-26(8)34(47-42(30)40)21-35(28)44-31/h20-22,24,27,29,46,48-49H,10-19H2,1-9H3,(H,43,50)/b32-20-,35-21-,36-22-,41-30-/t24-,27?,29-/m0/s1
InChIKeyTYBCYGVFRKCWPZ-LQENJJTGSA-N
MW756.03 g/mol
LogP7.37
Rot. Bonds15

About 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]-N-(3-triethoxysilylpropyl)propanamide

3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]-N-(3-triethoxysilylpropyl)propanamide (PubChem CID 136749727) has the molecular formula C42H57N5O6Si and a molecular weight of 756.03 g/mol. Its IUPAC name is 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]-N-(3-triethoxysilylpropyl)propanamide.

Molecular Properties

Compound Name3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]-N-(3-triethoxysilylpropyl)propanamide
PubChem CID136749727
Molecular FormulaC42H57N5O6Si
Molecular Weight756.03 g/mol
Exact Mass755.41
IUPAC Name3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]-N-(3-triethoxysilylpropyl)propanamide
SMILESCCO[Si](CCCNC(=O)CC[C@@H]1/C2=C3\CC(O)=C4C3=NC(=C4C)/C=C3\N=C(/C=C4\N=C(/C=C(\N2)[C@H]1C)C(C)=C4C(C)O)C(C)=C3CC)(OCC)OCC
InChIInChI=1S/C42H57N5O6Si/c1-10-28-23(5)31-22-36-39(27(9)48)25(7)33(45-36)20-32-24(6)29(15-16-38(50)43-17-14-18-54(51-11-2,52-12-3)53-13-4)41(46-32)30-19-37(49)40-26(8)34(47-42(30)40)21-35(28)44-31/h20-22,24,27,29,46,48-49H,10-19H2,1-9H3,(H,43,50)/b32-20-,35-21-,36-22-,41-30-/t24-,27?,29-/m0/s1
InChIKeyTYBCYGVFRKCWPZ-LQENJJTGSA-N
XLogP7.37
TPSA146.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.03
LogP ≤ 57.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]-N-(3-triethoxysilylpropyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]-N-(3-triethoxysilylpropyl)propanamide?
The IUPAC name of 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]-N-(3-triethoxysilylpropyl)propanamide (CID 136749727) is 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]-N-(3-triethoxysilylpropyl)propanamide.
What is the SMILES notation for 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]-N-(3-triethoxysilylpropyl)propanamide?
The canonical SMILES for 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]-N-(3-triethoxysilylpropyl)propanamide is CCO[Si](CCCNC(=O)CC[C@@H]1/C2=C3\CC(O)=C4C3=NC(=C4C)/C=C3\N=C(/C=C4\N=C(/C=C(\N2)[C@H]1C)C(C)=C4C(C)O)C(C)=C3CC)(OCC)OCC.
What is the InChIKey of 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]-N-(3-triethoxysilylpropyl)propanamide?
The InChIKey is TYBCYGVFRKCWPZ-LQENJJTGSA-N. The full InChI is InChI=1S/C42H57N5O6Si/c1-10-28-23(5)31-22-36-39(27(9)48)25(7)33(45-36)20-32-24(6)29(15-16-38(50)43-17-14-18-54(51-11-2,52-12-3)53-13-4)41(46-32)30-19-37(49)40-26(8)34(47-42(30)40)21-35(28)44-31/h20-22,24,27,29,46,48-49H,10-19H2,1-9H3,(H,43,50)/b32-20-,35-21-,36-22-,41-30-/t24-,27?,29-/m0/s1.
What are the key properties of 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]-N-(3-triethoxysilylpropyl)propanamide?
3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]-N-(3-triethoxysilylpropyl)propanamide has a molecular weight of 756.03 g/mol, XLogP of 7.37, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]-N-(3-triethoxysilylpropyl)propanamide is sourced from PubChem (CID 136749727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).