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

C39H69N3O11Si — CID 140637442

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

(1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(2S,3R,4S,6S)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-N'-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide (PubChem CID 140637442) has the molecular formula C39H69N3O11Si and a molecular weight of 784.08 g/mol. Its IUPAC name is (1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(2S,3R,4S,6S)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-N'-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide.

Molecular Properties

• Compound Name: (1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(2S,3R,4S,6S)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-N'-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
• PubChem CID: 140637442
• Molecular Formula: C39H69N3O11Si
• Molecular Weight: 784.08 g/mol
• Exact Mass: 783.47
• IUPAC Name: (1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(2S,3R,4S,6S)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-N'-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-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](O[C@@H]2O[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\O)C(=O)O[C@@]21C
• InChI: InChI=1S/C39H69N3O11Si/c1-15-27-39(11)29(28(34(40)41-47)36(46)52-39)23(7)30(43)21(5)20-38(10,48-14)33(24(8)31(44)25(9)35(45)50-27)51-37-32(53-54(16-2,17-3)18-4)26(42(12)13)19-22(6)49-37/h21-29,32-33,37,47H,15-20H2,1-14H3,(H2,40,41)/t21-,22+,23-,24+,25-,26+,27+,28-,29+,32-,33-,37+,38-,39-/m1/s1
• InChIKey: CTCQAKVHLQUQSP-MHNBOQMYSA-N
• XLogP: 4.93
• TPSA: 185.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.08
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
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': 'oxime_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(2S,3R,4S,6S)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-N'-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide (CID 140637442) is (1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(2S,3R,4S,6S)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-N'-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide.

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

The canonical SMILES for (1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(2S,3R,4S,6S)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-N'-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-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](O[C@@H]2O[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\O)C(=O)O[C@@]21C.

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

The InChIKey is CTCQAKVHLQUQSP-MHNBOQMYSA-N. The full InChI is InChI=1S/C39H69N3O11Si/c1-15-27-39(11)29(28(34(40)41-47)36(46)52-39)23(7)30(43)21(5)20-38(10,48-14)33(24(8)31(44)25(9)35(45)50-27)51-37-32(53-54(16-2,17-3)18-4)26(42(12)13)19-22(6)49-37/h21-29,32-33,37,47H,15-20H2,1-14H3,(H2,40,41)/t21-,22+,23-,24+,25-,26+,27+,28-,29+,32-,33-,37+,38-,39-/m1/s1.

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

(1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(2S,3R,4S,6S)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-N'-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide has a molecular weight of 784.08 g/mol, XLogP of 4.93, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-8-[(2S,3R,4S,6S)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-N'-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide is sourced from PubChem (CID 140637442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).