[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-4,5-dimethoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-propanoyloxyoxan-3-yl] butanoate

C51H91NO16Si — CID 11967533

About [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-4,5-dimethoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-propanoyloxyoxan-3-yl] butanoate

[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-4,5-dimethoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-propanoyloxyoxan-3-yl] butanoate (PubChem CID 11967533) has the molecular formula C51H91NO16Si and a molecular weight of 1002.37 g/mol. Its IUPAC name is [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-4,5-dimethoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-propanoyloxyoxan-3-yl] butanoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-4,5-dimethoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-propanoyloxyoxan-3-yl] butanoate
• PubChem CID: 11967533
• Molecular Formula: C51H91NO16Si
• Molecular Weight: 1002.37 g/mol
• Exact Mass: 1001.61
• IUPAC Name: [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-4,5-dimethoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-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)[C@H](O[C@H]3[C@@H](CC(OC)OC)C[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](OC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(=O)CC
• InChI: InChI=1S/C51H91NO16Si/c1-19-24-39(54)64-48-34(6)62-42(30-51(48,10)67-38(53)20-2)65-45-33(5)63-49(44(56)43(45)52(11)12)66-46-35(28-41(58-14)59-15)27-31(3)36(68-69(17,18)50(7,8)9)26-23-21-22-25-32(4)61-40(55)29-37(57-13)47(46)60-16/h21-23,26,31-37,41-49,56H,19-20,24-25,27-30H2,1-18H3/b22-21+,26-23+/t31-,32-,33-,34+,35-,36+,37-,42+,43-,44-,45-,46+,47+,48+,49+,51-/m1/s1
• InChIKey: RHWQUPVKVKIIRM-WYGLTXQASA-N
• XLogP: 7.26
• TPSA: 185.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.37
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-4,5-dimethoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-propanoyloxyoxan-3-yl] butanoate?

The IUPAC name of [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-4,5-dimethoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-propanoyloxyoxan-3-yl] butanoate (CID 11967533) is [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-4,5-dimethoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-propanoyloxyoxan-3-yl] butanoate.

What is the SMILES notation for [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-4,5-dimethoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-propanoyloxyoxan-3-yl] butanoate?

The canonical SMILES for [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-4,5-dimethoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-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)[C@H](O[C@H]3[C@@H](CC(OC)OC)C[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](OC)[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,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-4,5-dimethoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-propanoyloxyoxan-3-yl] butanoate?

The InChIKey is RHWQUPVKVKIIRM-WYGLTXQASA-N. The full InChI is InChI=1S/C51H91NO16Si/c1-19-24-39(54)64-48-34(6)62-42(30-51(48,10)67-38(53)20-2)65-45-33(5)63-49(44(56)43(45)52(11)12)66-46-35(28-41(58-14)59-15)27-31(3)36(68-69(17,18)50(7,8)9)26-23-21-22-25-32(4)61-40(55)29-37(57-13)47(46)60-16/h21-23,26,31-37,41-49,56H,19-20,24-25,27-30H2,1-18H3/b22-21+,26-23+/t31-,32-,33-,34+,35-,36+,37-,42+,43-,44-,45-,46+,47+,48+,49+,51-/m1/s1.

What are the key properties of [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-4,5-dimethoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-propanoyloxyoxan-3-yl] butanoate?

[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-4,5-dimethoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-propanoyloxyoxan-3-yl] butanoate has a molecular weight of 1002.37 g/mol, XLogP of 7.26, 18 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethoxyethyl)-4,5-dimethoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-propanoyloxyoxan-3-yl] butanoate is sourced from PubChem (CID 11967533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).