(1R,2S,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-N'-(1-methylphosphanylethoxy)-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide

C42H76N3O11PSi — CID 172936289

About (1R,2S,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-N'-(1-methylphosphanylethoxy)-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide

(1R,2S,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-N'-(1-methylphosphanylethoxy)-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide (PubChem CID 172936289) has the molecular formula C42H76N3O11PSi and a molecular weight of 858.14 g/mol. Its IUPAC name is (1R,2S,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-N'-(1-methylphosphanylethoxy)-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide.

Molecular Properties

• Compound Name: (1R,2S,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-N'-(1-methylphosphanylethoxy)-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
• PubChem CID: 172936289
• Molecular Formula: C42H76N3O11PSi
• Molecular Weight: 858.14 g/mol
• Exact Mass: 857.50
• IUPAC Name: (1R,2S,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-N'-(1-methylphosphanylethoxy)-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
• SMILES: CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O[Si](CC)(CC)CC)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](/C(N)=N/OC(C)PC)C(=O)O[C@]21C
• InChI: InChI=1S/C42H76N3O11PSi/c1-17-30-42(12)32(31(39(49)54-42)37(43)44-55-28(10)57-16)25(7)33(46)23(5)22-41(11,50-15)36(26(8)34(47)27(9)38(48)52-30)53-40-35(56-58(18-2,19-3)20-4)29(45(13)14)21-24(6)51-40/h23-32,35-36,40,57H,17-22H2,1-16H3,(H2,43,44)/t23-,24-,25-,26+,27-,28?,29+,30+,31-,32+,35-,36-,40?,41-,42+/m1/s1
• InChIKey: UEPYBWFFWNWVBW-VTEFJRSXSA-N
• XLogP: 6.13
• TPSA: 174.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.14
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-N'-(1-methylphosphanylethoxy)-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?

The IUPAC name of (1R,2S,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-N'-(1-methylphosphanylethoxy)-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide (CID 172936289) is (1R,2S,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-N'-(1-methylphosphanylethoxy)-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide.

What is the SMILES notation for (1R,2S,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-N'-(1-methylphosphanylethoxy)-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?

The canonical SMILES for (1R,2S,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-N'-(1-methylphosphanylethoxy)-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide is CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O[Si](CC)(CC)CC)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](/C(N)=N/OC(C)PC)C(=O)O[C@]21C.

What is the InChIKey of (1R,2S,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-N'-(1-methylphosphanylethoxy)-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?

The InChIKey is UEPYBWFFWNWVBW-VTEFJRSXSA-N. The full InChI is InChI=1S/C42H76N3O11PSi/c1-17-30-42(12)32(31(39(49)54-42)37(43)44-55-28(10)57-16)25(7)33(46)23(5)22-41(11,50-15)36(26(8)34(47)27(9)38(48)52-30)53-40-35(56-58(18-2,19-3)20-4)29(45(13)14)21-24(6)51-40/h23-32,35-36,40,57H,17-22H2,1-16H3,(H2,43,44)/t23-,24-,25-,26+,27-,28?,29+,30+,31-,32+,35-,36-,40?,41-,42+/m1/s1.

What are the key properties of (1R,2S,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-N'-(1-methylphosphanylethoxy)-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?

(1R,2S,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-N'-(1-methylphosphanylethoxy)-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide has a molecular weight of 858.14 g/mol, XLogP of 6.13, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-N'-(1-methylphosphanylethoxy)-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide is sourced from PubChem (CID 172936289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).