(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid

C38H69NO5S2Si2 — CID 91344215

About (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid

(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid (PubChem CID 91344215) has the molecular formula C38H69NO5S2Si2 and a molecular weight of 740.28 g/mol. Its IUPAC name is (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid
• PubChem CID: 91344215
• Molecular Formula: C38H69NO5S2Si2
• Molecular Weight: 740.28 g/mol
• Exact Mass: 739.42
• IUPAC Name: (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid
• SMILES: CC(=CC[C@H](O)C(C)=Cc1csc(C)n1)CC=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)SC(C)(C)[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C38H69NO5S2Si2/c1-26(21-22-32(40)28(3)23-31-25-45-30(5)39-31)19-18-20-27(2)35(44-48(16,17)37(9,10)11)29(4)46-38(12,13)33(24-34(41)42)43-47(14,15)36(6,7)8/h18,20-21,23,25,27,29,32-33,35,40H,19,22,24H2,1-17H3,(H,41,42)/t27-,29+,32-,33+,35-/m0/s1
• InChIKey: IRNZKNSOWQWYSA-IWGUGYNUSA-N
• XLogP: 11.29
• TPSA: 88.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.28
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	2
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 (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid?

The IUPAC name of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid (CID 91344215) is (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid.

What is the SMILES notation for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid?

The canonical SMILES for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid is CC(=CC[C@H](O)C(C)=Cc1csc(C)n1)CC=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)SC(C)(C)[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid?

The InChIKey is IRNZKNSOWQWYSA-IWGUGYNUSA-N. The full InChI is InChI=1S/C38H69NO5S2Si2/c1-26(21-22-32(40)28(3)23-31-25-45-30(5)39-31)19-18-20-27(2)35(44-48(16,17)37(9,10)11)29(4)46-38(12,13)33(24-34(41)42)43-47(14,15)36(6,7)8/h18,20-21,23,25,27,29,32-33,35,40H,19,22,24H2,1-17H3,(H,41,42)/t27-,29+,32-,33+,35-/m0/s1.

What are the key properties of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid?

(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid has a molecular weight of 740.28 g/mol, XLogP of 11.29, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid is sourced from PubChem (CID 91344215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).