[(2S,5R,6R)-2-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-5-methoxy-4,9,16-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-6-methyl-5-[(2S,5R)-4,4,5,6-tetramethyloxan-2-yl]oxyoxan-3-yl] acetate

C48H87NO12Si — CID 59118004

About [(2S,5R,6R)-2-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-5-methoxy-4,9,16-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-6-methyl-5-[(2S,5R)-4,4,5,6-tetramethyloxan-2-yl]oxyoxan-3-yl] acetate

[(2S,5R,6R)-2-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-5-methoxy-4,9,16-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-6-methyl-5-[(2S,5R)-4,4,5,6-tetramethyloxan-2-yl]oxyoxan-3-yl] acetate (PubChem CID 59118004) has the molecular formula C48H87NO12Si and a molecular weight of 898.30 g/mol. Its IUPAC name is [(2S,5R,6R)-2-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-5-methoxy-4,9,16-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-6-methyl-5-[(2S,5R)-4,4,5,6-tetramethyloxan-2-yl]oxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,5R,6R)-2-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-5-methoxy-4,9,16-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-6-methyl-5-[(2S,5R)-4,4,5,6-tetramethyloxan-2-yl]oxyoxan-3-yl] acetate
• PubChem CID: 59118004
• Molecular Formula: C48H87NO12Si
• Molecular Weight: 898.30 g/mol
• Exact Mass: 897.60
• IUPAC Name: [(2S,5R,6R)-2-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-5-methoxy-4,9,16-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-6-methyl-5-[(2S,5R)-4,4,5,6-tetramethyloxan-2-yl]oxyoxan-3-yl] acetate
• SMILES: COC(C[C@H]1C[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](C)[C@H](OC)[C@H]1O[C@@H]1O[C@H](C)[C@H](O[C@H]2CC(C)(C)[C@@H](C)C(C)O2)C(N(C)C)C1OC(C)=O)OC
• InChI: InChI=1S/C48H87NO12Si/c1-29-25-36(27-39(52-15)53-16)44(42(54-17)30(2)26-38(51)55-31(3)23-21-20-22-24-37(29)61-62(18,19)47(8,9)10)60-46-45(58-35(7)50)41(49(13)14)43(34(6)57-46)59-40-28-48(11,12)32(4)33(5)56-40/h20-22,24,29-34,36-37,39-46H,23,25-28H2,1-19H3/b21-20+,24-22+/t29-,30-,31-,32+,33?,34-,36-,37+,40+,41?,42+,43+,44+,45?,46+/m1/s1
• InChIKey: SATIFTPNMTWFPY-YXJDXPMCSA-N
• XLogP: 8.69
• TPSA: 129.68 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.30
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,5R,6R)-2-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-5-methoxy-4,9,16-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-6-methyl-5-[(2S,5R)-4,4,5,6-tetramethyloxan-2-yl]oxyoxan-3-yl] acetate?

The IUPAC name of [(2S,5R,6R)-2-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-5-methoxy-4,9,16-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-6-methyl-5-[(2S,5R)-4,4,5,6-tetramethyloxan-2-yl]oxyoxan-3-yl] acetate (CID 59118004) is [(2S,5R,6R)-2-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-5-methoxy-4,9,16-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-6-methyl-5-[(2S,5R)-4,4,5,6-tetramethyloxan-2-yl]oxyoxan-3-yl] acetate.

What is the SMILES notation for [(2S,5R,6R)-2-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-5-methoxy-4,9,16-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-6-methyl-5-[(2S,5R)-4,4,5,6-tetramethyloxan-2-yl]oxyoxan-3-yl] acetate?

The canonical SMILES for [(2S,5R,6R)-2-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-5-methoxy-4,9,16-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-6-methyl-5-[(2S,5R)-4,4,5,6-tetramethyloxan-2-yl]oxyoxan-3-yl] acetate is COC(C[C@H]1C[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](C)[C@H](OC)[C@H]1O[C@@H]1O[C@H](C)[C@H](O[C@H]2CC(C)(C)[C@@H](C)C(C)O2)C(N(C)C)C1OC(C)=O)OC.

What is the InChIKey of [(2S,5R,6R)-2-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-5-methoxy-4,9,16-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-6-methyl-5-[(2S,5R)-4,4,5,6-tetramethyloxan-2-yl]oxyoxan-3-yl] acetate?

The InChIKey is SATIFTPNMTWFPY-YXJDXPMCSA-N. The full InChI is InChI=1S/C48H87NO12Si/c1-29-25-36(27-39(52-15)53-16)44(42(54-17)30(2)26-38(51)55-31(3)23-21-20-22-24-37(29)61-62(18,19)47(8,9)10)60-46-45(58-35(7)50)41(49(13)14)43(34(6)57-46)59-40-28-48(11,12)32(4)33(5)56-40/h20-22,24,29-34,36-37,39-46H,23,25-28H2,1-19H3/b21-20+,24-22+/t29-,30-,31-,32+,33?,34-,36-,37+,40+,41?,42+,43+,44+,45?,46+/m1/s1.

What are the key properties of [(2S,5R,6R)-2-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-5-methoxy-4,9,16-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-6-methyl-5-[(2S,5R)-4,4,5,6-tetramethyloxan-2-yl]oxyoxan-3-yl] acetate?

[(2S,5R,6R)-2-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-5-methoxy-4,9,16-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-6-methyl-5-[(2S,5R)-4,4,5,6-tetramethyloxan-2-yl]oxyoxan-3-yl] acetate has a molecular weight of 898.30 g/mol, XLogP of 8.69, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R,6R)-2-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-5-methoxy-4,9,16-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-6-methyl-5-[(2S,5R)-4,4,5,6-tetramethyloxan-2-yl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 59118004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).