[(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-6-[[(5R,6S,9R,10R,11E,13E,16R)-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4,10-bis(trimethylsilyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyl-5-trimethylsilyloxyoxan-3-yl]oxy-2,4-dimethyl-4-propanoyloxyoxan-3-yl] butanoate

C51H93NO15Si3 — CID 177408916

About [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-6-[[(5R,6S,9R,10R,11E,13E,16R)-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4,10-bis(trimethylsilyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyl-5-trimethylsilyloxyoxan-3-yl]oxy-2,4-dimethyl-4-propanoyloxyoxan-3-yl] butanoate

[(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-6-[[(5R,6S,9R,10R,11E,13E,16R)-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4,10-bis(trimethylsilyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyl-5-trimethylsilyloxyoxan-3-yl]oxy-2,4-dimethyl-4-propanoyloxyoxan-3-yl] butanoate (PubChem CID 177408916) has the molecular formula C51H93NO15Si3 and a molecular weight of 1044.55 g/mol. Its IUPAC name is [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-6-[[(5R,6S,9R,10R,11E,13E,16R)-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4,10-bis(trimethylsilyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyl-5-trimethylsilyloxyoxan-3-yl]oxy-2,4-dimethyl-4-propanoyloxyoxan-3-yl] butanoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-6-[[(5R,6S,9R,10R,11E,13E,16R)-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4,10-bis(trimethylsilyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyl-5-trimethylsilyloxyoxan-3-yl]oxy-2,4-dimethyl-4-propanoyloxyoxan-3-yl] butanoate
• PubChem CID: 177408916
• Molecular Formula: C51H93NO15Si3
• Molecular Weight: 1044.55 g/mol
• Exact Mass: 1043.59
• IUPAC Name: [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-6-[[(5R,6S,9R,10R,11E,13E,16R)-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4,10-bis(trimethylsilyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyl-5-trimethylsilyloxyoxan-3-yl]oxy-2,4-dimethyl-4-propanoyloxyoxan-3-yl] butanoate
• SMILES: CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[C@H]3C(CC=O)C[C@@H](C)[C@@H](O[Si](C)(C)C)/C=C/C=C/C[C@@H](C)OC(=O)CC(O[Si](C)(C)C)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(=O)CC
• InChI: InChI=1S/C51H93NO15Si3/c1-20-25-41(55)61-49-36(6)59-43(32-51(49,7)64-40(54)21-2)62-45-35(5)60-50(48(44(45)52(8)9)67-70(17,18)19)63-46-37(28-29-53)30-33(3)38(65-68(11,12)13)27-24-22-23-26-34(4)58-42(56)31-39(47(46)57-10)66-69(14,15)16/h22-24,27,29,33-39,43-50H,20-21,25-26,28,30-32H2,1-19H3/b23-22+,27-24+/t33-,34-,35-,36+,37?,38+,39?,43+,44+,45-,46+,47+,48-,49+,50+,51-/m1/s1
• InChIKey: IUBKOIXZLOPWBK-HFCCHRCUSA-N
• XLogP: 8.74
• TPSA: 173.05 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.55
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-6-[[(5R,6S,9R,10R,11E,13E,16R)-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4,10-bis(trimethylsilyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyl-5-trimethylsilyloxyoxan-3-yl]oxy-2,4-dimethyl-4-propanoyloxyoxan-3-yl] butanoate?

The IUPAC name of [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-6-[[(5R,6S,9R,10R,11E,13E,16R)-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4,10-bis(trimethylsilyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyl-5-trimethylsilyloxyoxan-3-yl]oxy-2,4-dimethyl-4-propanoyloxyoxan-3-yl] butanoate (CID 177408916) is [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-6-[[(5R,6S,9R,10R,11E,13E,16R)-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4,10-bis(trimethylsilyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyl-5-trimethylsilyloxyoxan-3-yl]oxy-2,4-dimethyl-4-propanoyloxyoxan-3-yl] butanoate.

What is the SMILES notation for [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-6-[[(5R,6S,9R,10R,11E,13E,16R)-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4,10-bis(trimethylsilyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyl-5-trimethylsilyloxyoxan-3-yl]oxy-2,4-dimethyl-4-propanoyloxyoxan-3-yl] butanoate?

The canonical SMILES for [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-6-[[(5R,6S,9R,10R,11E,13E,16R)-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4,10-bis(trimethylsilyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyl-5-trimethylsilyloxyoxan-3-yl]oxy-2,4-dimethyl-4-propanoyloxyoxan-3-yl] butanoate is CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[C@H]3C(CC=O)C[C@@H](C)[C@@H](O[Si](C)(C)C)/C=C/C=C/C[C@@H](C)OC(=O)CC(O[Si](C)(C)C)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(=O)CC.

What is the InChIKey of [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-6-[[(5R,6S,9R,10R,11E,13E,16R)-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4,10-bis(trimethylsilyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyl-5-trimethylsilyloxyoxan-3-yl]oxy-2,4-dimethyl-4-propanoyloxyoxan-3-yl] butanoate?

The InChIKey is IUBKOIXZLOPWBK-HFCCHRCUSA-N. The full InChI is InChI=1S/C51H93NO15Si3/c1-20-25-41(55)61-49-36(6)59-43(32-51(49,7)64-40(54)21-2)62-45-35(5)60-50(48(44(45)52(8)9)67-70(17,18)19)63-46-37(28-29-53)30-33(3)38(65-68(11,12)13)27-24-22-23-26-34(4)58-42(56)31-39(47(46)57-10)66-69(14,15)16/h22-24,27,29,33-39,43-50H,20-21,25-26,28,30-32H2,1-19H3/b23-22+,27-24+/t33-,34-,35-,36+,37?,38+,39?,43+,44+,45-,46+,47+,48-,49+,50+,51-/m1/s1.

What are the key properties of [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-6-[[(5R,6S,9R,10R,11E,13E,16R)-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4,10-bis(trimethylsilyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyl-5-trimethylsilyloxyoxan-3-yl]oxy-2,4-dimethyl-4-propanoyloxyoxan-3-yl] butanoate?

[(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-6-[[(5R,6S,9R,10R,11E,13E,16R)-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4,10-bis(trimethylsilyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyl-5-trimethylsilyloxyoxan-3-yl]oxy-2,4-dimethyl-4-propanoyloxyoxan-3-yl] butanoate has a molecular weight of 1044.55 g/mol, XLogP of 8.74, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-6-[[(5R,6S,9R,10R,11E,13E,16R)-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4,10-bis(trimethylsilyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyl-5-trimethylsilyloxyoxan-3-yl]oxy-2,4-dimethyl-4-propanoyloxyoxan-3-yl] butanoate is sourced from PubChem (CID 177408916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).