(3S,6R,7S,8S,15S)-6-benzyl-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid

C51H89NO6SSi3 — CID 90785057

About (3S,6R,7S,8S,15S)-6-benzyl-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid

(3S,6R,7S,8S,15S)-6-benzyl-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid (PubChem CID 90785057) has the molecular formula C51H89NO6SSi3 and a molecular weight of 928.60 g/mol. Its IUPAC name is (3S,6R,7S,8S,15S)-6-benzyl-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid.

Molecular Properties

• Compound Name: (3S,6R,7S,8S,15S)-6-benzyl-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
• PubChem CID: 90785057
• Molecular Formula: C51H89NO6SSi3
• Molecular Weight: 928.60 g/mol
• Exact Mass: 927.57
• IUPAC Name: (3S,6R,7S,8S,15S)-6-benzyl-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
• SMILES: CC(=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)=Cc1csc(C)n1)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](Cc1ccccc1)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C51H89NO6SSi3/c1-36(30-31-43(56-60(16,17)48(5,6)7)38(3)32-41-35-59-39(4)52-41)26-25-27-37(2)46(58-62(20,21)50(11,12)13)42(33-40-28-23-22-24-29-40)47(55)51(14,15)44(34-45(53)54)57-61(18,19)49(8,9)10/h22-24,28-30,32,35,37,42-44,46H,25-27,31,33-34H2,1-21H3,(H,53,54)/t37-,42+,43-,44-,46-/m0/s1
• InChIKey: IONBVEOYOSPETB-DPURALRSSA-N
• XLogP: 15.10
• TPSA: 94.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.60
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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,7S,8S,15S)-6-benzyl-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid?

The IUPAC name of (3S,6R,7S,8S,15S)-6-benzyl-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid (CID 90785057) is (3S,6R,7S,8S,15S)-6-benzyl-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid.

What is the SMILES notation for (3S,6R,7S,8S,15S)-6-benzyl-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid?

The canonical SMILES for (3S,6R,7S,8S,15S)-6-benzyl-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid is CC(=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)=Cc1csc(C)n1)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](Cc1ccccc1)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3S,6R,7S,8S,15S)-6-benzyl-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid?

The InChIKey is IONBVEOYOSPETB-DPURALRSSA-N. The full InChI is InChI=1S/C51H89NO6SSi3/c1-36(30-31-43(56-60(16,17)48(5,6)7)38(3)32-41-35-59-39(4)52-41)26-25-27-37(2)46(58-62(20,21)50(11,12)13)42(33-40-28-23-22-24-29-40)47(55)51(14,15)44(34-45(53)54)57-61(18,19)49(8,9)10/h22-24,28-30,32,35,37,42-44,46H,25-27,31,33-34H2,1-21H3,(H,53,54)/t37-,42+,43-,44-,46-/m0/s1.

What are the key properties of (3S,6R,7S,8S,15S)-6-benzyl-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid?

(3S,6R,7S,8S,15S)-6-benzyl-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid has a molecular weight of 928.60 g/mol, XLogP of 15.10, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,7S,8S,15S)-6-benzyl-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid is sourced from PubChem (CID 90785057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).