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

C46H77N3O11Si — CID 123411480

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

(1R,2S,5R,6R,7S,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide (PubChem CID 123411480) has the molecular formula C46H77N3O11Si and a molecular weight of 876.22 g/mol. Its IUPAC name is (1R,2S,5R,6R,7S,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide.

Molecular Properties

• Compound Name: (1R,2S,5R,6R,7S,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
• PubChem CID: 123411480
• Molecular Formula: C46H77N3O11Si
• Molecular Weight: 876.22 g/mol
• Exact Mass: 875.53
• IUPAC Name: (1R,2S,5R,6R,7S,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
• SMILES: CC[C@@H]1OC(=O)[C@H](C)[C@H](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)=NOCc3ccccc3)C(=O)O[C@]21C
• InChI: InChI=1S/C46H77N3O11Si/c1-15-34-46(11)36(35(43(53)59-46)41(47)48-55-26-32-22-20-19-21-23-32)29(7)37(50)27(5)25-45(10,54-14)40(30(8)38(51)31(9)42(52)57-34)58-44-39(60-61(16-2,17-3)18-4)33(49(12)13)24-28(6)56-44/h19-23,27-31,33-36,38-40,44,51H,15-18,24-26H2,1-14H3,(H2,47,48)/t27-,28-,29-,30+,31-,33+,34+,35-,36+,38-,39-,40-,44?,45-,46+/m1/s1
• InChIKey: SPPUATRXYVFOSH-NDNFRIMSSA-N
• XLogP: 6.47
• TPSA: 177.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.22
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

The IUPAC name of (1R,2S,5R,6R,7S,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide (CID 123411480) is (1R,2S,5R,6R,7S,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide.

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

The canonical SMILES for (1R,2S,5R,6R,7S,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide is CC[C@@H]1OC(=O)[C@H](C)[C@H](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)=NOCc3ccccc3)C(=O)O[C@]21C.

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

The InChIKey is SPPUATRXYVFOSH-NDNFRIMSSA-N. The full InChI is InChI=1S/C46H77N3O11Si/c1-15-34-46(11)36(35(43(53)59-46)41(47)48-55-26-32-22-20-19-21-23-32)29(7)37(50)27(5)25-45(10,54-14)40(30(8)38(51)31(9)42(52)57-34)58-44-39(60-61(16-2,17-3)18-4)33(49(12)13)24-28(6)56-44/h19-23,27-31,33-36,38-40,44,51H,15-18,24-26H2,1-14H3,(H2,47,48)/t27-,28-,29-,30+,31-,33+,34+,35-,36+,38-,39-,40-,44?,45-,46+/m1/s1.

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

(1R,2S,5R,6R,7S,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide has a molecular weight of 876.22 g/mol, XLogP of 6.47, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5R,6R,7S,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-triethylsilyloxyoxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide is sourced from PubChem (CID 123411480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).