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

C50H94O6Si3 — CID 46872790

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

(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R,22S)-8-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-7,13,15,17,21-pentamethyl-14,20-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11-trien-2-one (PubChem CID 46872790) has the molecular formula C50H94O6Si3 and a molecular weight of 875.55 g/mol. Its IUPAC name is (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R,22S)-8-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-7,13,15,17,21-pentamethyl-14,20-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11-trien-2-one.

Molecular Properties

• Compound Name: (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R,22S)-8-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-7,13,15,17,21-pentamethyl-14,20-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11-trien-2-one
• PubChem CID: 46872790
• Molecular Formula: C50H94O6Si3
• Molecular Weight: 875.55 g/mol
• Exact Mass: 874.64
• IUPAC Name: (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R,22S)-8-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-7,13,15,17,21-pentamethyl-14,20-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11-trien-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](C)(C)C(C)(C)C)C[C@H](O)/C=C\[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)C[C@@H](C)CC[C@@H](O[Si](CC)(CC)CC)[C@@H]1C
• InChI: InChI=1S/C50H94O6Si3/c1-19-26-29-40(10)49-43(13)45(55-58(20-2,21-3)22-4)35-32-38(8)36-42(12)48(56-59(23-5,24-6)25-7)41(11)33-34-44(51)37-46(54-57(17,18)50(14,15)16)39(9)30-27-28-31-47(52)53-49/h19,26-31,33-34,38-46,48-49,51H,1,20-25,32,35-37H2,2-18H3/b29-26-,30-27+,31-28-,34-33-/t38-,39+,40-,41-,42-,43-,44+,45+,46-,48-,49-/m0/s1
• InChIKey: BOWKNHKWZDBMRQ-YVNAFLLESA-N
• XLogP: 14.23
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.55
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	1
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,14R,15S,17S,20R,21R,22S)-8-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-7,13,15,17,21-pentamethyl-14,20-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11-trien-2-one?

The IUPAC name of (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R,22S)-8-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-7,13,15,17,21-pentamethyl-14,20-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11-trien-2-one (CID 46872790) is (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R,22S)-8-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-7,13,15,17,21-pentamethyl-14,20-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11-trien-2-one.

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

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

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

The InChIKey is BOWKNHKWZDBMRQ-YVNAFLLESA-N. The full InChI is InChI=1S/C50H94O6Si3/c1-19-26-29-40(10)49-43(13)45(55-58(20-2,21-3)22-4)35-32-38(8)36-42(12)48(56-59(23-5,24-6)25-7)41(11)33-34-44(51)37-46(54-57(17,18)50(14,15)16)39(9)30-27-28-31-47(52)53-49/h19,26-31,33-34,38-46,48-49,51H,1,20-25,32,35-37H2,2-18H3/b29-26-,30-27+,31-28-,34-33-/t38-,39+,40-,41-,42-,43-,44+,45+,46-,48-,49-/m0/s1.

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

(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R,22S)-8-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-7,13,15,17,21-pentamethyl-14,20-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11-trien-2-one has a molecular weight of 875.55 g/mol, XLogP of 14.23, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R,22S)-8-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-7,13,15,17,21-pentamethyl-14,20-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11-trien-2-one is sourced from PubChem (CID 46872790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).