(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,19,21-hexamethyl-8,10-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11,16-tetraen-2-one

C57H108O6Si4 — CID 139252522

About (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,19,21-hexamethyl-8,10-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11,16-tetraen-2-one

(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,19,21-hexamethyl-8,10-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11,16-tetraen-2-one (PubChem CID 139252522) has the molecular formula C57H108O6Si4 and a molecular weight of 1001.83 g/mol. Its IUPAC name is (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,19,21-hexamethyl-8,10-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11,16-tetraen-2-one.

Molecular Properties

• Compound Name: (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,19,21-hexamethyl-8,10-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
• PubChem CID: 139252522
• Molecular Formula: C57H108O6Si4
• Molecular Weight: 1001.83 g/mol
• Exact Mass: 1000.72
• IUPAC Name: (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,19,21-hexamethyl-8,10-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
• SMILES: C=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H](O[Si](CC)(CC)CC)C[C@H](O[Si](CC)(CC)CC)/C=C\[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(/C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
• InChI: InChI=1S/C57H108O6Si4/c1-25-32-35-45(10)54-49(14)55(63-65(23,24)57(18,19)20)48(13)41-43(8)40-47(12)53(62-64(21,22)56(15,16)17)46(11)38-39-50(60-66(26-2,27-3)28-4)42-51(61-67(29-5,30-6)31-7)44(9)36-33-34-37-52(58)59-54/h25,32-40,44-51,53-55H,1,26-31,41-42H2,2-24H3/b35-32-,36-33+,37-34-,39-38-,43-40-/t44-,45+,46+,47+,48+,49-,50-,51+,53+,54+,55-/m1/s1
• InChIKey: WXXVCBQGBVROMV-YIYVVAMESA-N
• XLogP: 17.43
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.83
LogP ≤ 5	17.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,19,21-hexamethyl-8,10-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11,16-tetraen-2-one?

The IUPAC name of (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,19,21-hexamethyl-8,10-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11,16-tetraen-2-one (CID 139252522) is (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,19,21-hexamethyl-8,10-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11,16-tetraen-2-one.

What is the SMILES notation for (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,19,21-hexamethyl-8,10-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11,16-tetraen-2-one?

The canonical SMILES for (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,19,21-hexamethyl-8,10-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11,16-tetraen-2-one is C=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H](O[Si](CC)(CC)CC)C[C@H](O[Si](CC)(CC)CC)/C=C\[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(/C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C.

What is the InChIKey of (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,19,21-hexamethyl-8,10-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11,16-tetraen-2-one?

The InChIKey is WXXVCBQGBVROMV-YIYVVAMESA-N. The full InChI is InChI=1S/C57H108O6Si4/c1-25-32-35-45(10)54-49(14)55(63-65(23,24)57(18,19)20)48(13)41-43(8)40-47(12)53(62-64(21,22)56(15,16)17)46(11)38-39-50(60-66(26-2,27-3)28-4)42-51(61-67(29-5,30-6)31-7)44(9)36-33-34-37-52(58)59-54/h25,32-40,44-51,53-55H,1,26-31,41-42H2,2-24H3/b35-32-,36-33+,37-34-,39-38-,43-40-/t44-,45+,46+,47+,48+,49-,50-,51+,53+,54+,55-/m1/s1.

What are the key properties of (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,19,21-hexamethyl-8,10-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11,16-tetraen-2-one?

(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,19,21-hexamethyl-8,10-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11,16-tetraen-2-one has a molecular weight of 1001.83 g/mol, XLogP of 17.43, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,19,21-hexamethyl-8,10-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11,16-tetraen-2-one is sourced from PubChem (CID 139252522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).