[(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-5-ethyl-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraen-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate

C53H87NO16Si — CID 140523439

About [(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-5-ethyl-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraen-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate

[(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-5-ethyl-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraen-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate (PubChem CID 140523439) has the molecular formula C53H87NO16Si and a molecular weight of 1022.36 g/mol. Its IUPAC name is [(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-5-ethyl-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraen-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-5-ethyl-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraen-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate
• PubChem CID: 140523439
• Molecular Formula: C53H87NO16Si
• Molecular Weight: 1022.36 g/mol
• Exact Mass: 1021.58
• IUPAC Name: [(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-5-ethyl-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraen-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate
• SMILES: CC[C@H]1OC(=O)C[C@H]2OC/C=C/CO/C=C\[C@@H](C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1OC(C)[C@@H](O[Si](CC)(CC)CC)[C@H](OC)C1OC)[C@H](O[C@@H]1OC(C)[C@@H](OC(C)=O)C(N(C)C)C1OC(C)=O)[C@H]2C
• InChI: InChI=1S/C53H87NO16Si/c1-16-42-40(31-63-52-51(60-15)50(59-14)48(36(9)64-52)70-71(17-2,18-3)19-4)28-32(5)22-23-41(57)33(6)29-39-24-27-61-25-20-21-26-62-43(30-44(58)68-42)34(7)46(39)69-53-49(67-38(11)56)45(54(12)13)47(35(8)65-53)66-37(10)55/h20-24,27-28,33-36,39-40,42-43,45-53H,16-19,25-26,29-31H2,1-15H3/b21-20+,23-22-,27-24-,32-28-/t33-,34+,35?,36?,39+,40-,42-,43-,45?,46-,47-,48-,49?,50+,51?,52-,53+/m1/s1
• InChIKey: BOJYEVWWJPRQBS-MWOJVOGPSA-N
• XLogP: 7.27
• TPSA: 182.28 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.36
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-5-ethyl-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraen-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate?

The IUPAC name of [(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-5-ethyl-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraen-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate (CID 140523439) is [(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-5-ethyl-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraen-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-5-ethyl-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraen-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate?

The canonical SMILES for [(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-5-ethyl-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraen-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate is CC[C@H]1OC(=O)C[C@H]2OC/C=C/CO/C=C\[C@@H](C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1OC(C)[C@@H](O[Si](CC)(CC)CC)[C@H](OC)C1OC)[C@H](O[C@@H]1OC(C)[C@@H](OC(C)=O)C(N(C)C)C1OC(C)=O)[C@H]2C.

What is the InChIKey of [(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-5-ethyl-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraen-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate?

The InChIKey is BOJYEVWWJPRQBS-MWOJVOGPSA-N. The full InChI is InChI=1S/C53H87NO16Si/c1-16-42-40(31-63-52-51(60-15)50(59-14)48(36(9)64-52)70-71(17-2,18-3)19-4)28-32(5)22-23-41(57)33(6)29-39-24-27-61-25-20-21-26-62-43(30-44(58)68-42)34(7)46(39)69-53-49(67-38(11)56)45(54(12)13)47(35(8)65-53)66-37(10)55/h20-24,27-28,33-36,39-40,42-43,45-53H,16-19,25-26,29-31H2,1-15H3/b21-20+,23-22-,27-24-,32-28-/t33-,34+,35?,36?,39+,40-,42-,43-,45?,46-,47-,48-,49?,50+,51?,52-,53+/m1/s1.

What are the key properties of [(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-5-ethyl-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraen-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate?

[(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-5-ethyl-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraen-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate has a molecular weight of 1022.36 g/mol, XLogP of 7.27, 16 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R)-5-acetyloxy-6-[[(1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4R,5R)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-5-ethyl-8,12,23-trimethyl-3,11-dioxo-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraen-24-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 140523439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).