(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]cyclobutyl]-1-hydroxy-4,4,6,8-tetramethylundecan-5-one

C46H89NO5SSi3 — CID 101143966

About (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]cyclobutyl]-1-hydroxy-4,4,6,8-tetramethylundecan-5-one

(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]cyclobutyl]-1-hydroxy-4,4,6,8-tetramethylundecan-5-one (PubChem CID 101143966) has the molecular formula C46H89NO5SSi3 and a molecular weight of 852.54 g/mol. Its IUPAC name is (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]cyclobutyl]-1-hydroxy-4,4,6,8-tetramethylundecan-5-one.

Molecular Properties

• Compound Name: (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]cyclobutyl]-1-hydroxy-4,4,6,8-tetramethylundecan-5-one
• PubChem CID: 101143966
• Molecular Formula: C46H89NO5SSi3
• Molecular Weight: 852.54 g/mol
• Exact Mass: 851.58
• IUPAC Name: (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]cyclobutyl]-1-hydroxy-4,4,6,8-tetramethylundecan-5-one
• SMILES: C/C(=C\c1csc(C)n1)C(C[C@@H]1CC[C@@H]1CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CCO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C46H89NO5SSi3/c1-32(23-22-24-36-25-26-37(36)30-39(50-54(16,17)43(5,6)7)33(2)29-38-31-53-35(4)47-38)41(52-56(20,21)45(11,12)13)34(3)42(49)46(14,15)40(27-28-48)51-55(18,19)44(8,9)10/h29,31-32,34,36-37,39-41,48H,22-28,30H2,1-21H3/b33-29+/t32-,34+,36-,37-,39?,40-,41-/m0/s1
• InChIKey: KDDJJALNKRLLAV-YBKQXGGWSA-N
• XLogP: 13.86
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.54
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]cyclobutyl]-1-hydroxy-4,4,6,8-tetramethylundecan-5-one?

The IUPAC name of (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]cyclobutyl]-1-hydroxy-4,4,6,8-tetramethylundecan-5-one (CID 101143966) is (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]cyclobutyl]-1-hydroxy-4,4,6,8-tetramethylundecan-5-one.

What is the SMILES notation for (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]cyclobutyl]-1-hydroxy-4,4,6,8-tetramethylundecan-5-one?

The canonical SMILES for (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]cyclobutyl]-1-hydroxy-4,4,6,8-tetramethylundecan-5-one is C/C(=C\c1csc(C)n1)C(C[C@@H]1CC[C@@H]1CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CCO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]cyclobutyl]-1-hydroxy-4,4,6,8-tetramethylundecan-5-one?

The InChIKey is KDDJJALNKRLLAV-YBKQXGGWSA-N. The full InChI is InChI=1S/C46H89NO5SSi3/c1-32(23-22-24-36-25-26-37(36)30-39(50-54(16,17)43(5,6)7)33(2)29-38-31-53-35(4)47-38)41(52-56(20,21)45(11,12)13)34(3)42(49)46(14,15)40(27-28-48)51-55(18,19)44(8,9)10/h29,31-32,34,36-37,39-41,48H,22-28,30H2,1-21H3/b33-29+/t32-,34+,36-,37-,39?,40-,41-/m0/s1.

What are the key properties of (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]cyclobutyl]-1-hydroxy-4,4,6,8-tetramethylundecan-5-one?

(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]cyclobutyl]-1-hydroxy-4,4,6,8-tetramethylundecan-5-one has a molecular weight of 852.54 g/mol, XLogP of 13.86, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]cyclobutyl]-1-hydroxy-4,4,6,8-tetramethylundecan-5-one is sourced from PubChem (CID 101143966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).