(2R,3R,4E,9R,10E,12E,14R,15R)-15-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-14-(methoxymethoxy)-2,4,10-trimethyl-15-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypentadeca-4,10,12-trien-1-one

C45H77NO6S2Si2 — CID 135026633

About (2R,3R,4E,9R,10E,12E,14R,15R)-15-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-14-(methoxymethoxy)-2,4,10-trimethyl-15-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypentadeca-4,10,12-trien-1-one

(2R,3R,4E,9R,10E,12E,14R,15R)-15-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-14-(methoxymethoxy)-2,4,10-trimethyl-15-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypentadeca-4,10,12-trien-1-one (PubChem CID 135026633) has the molecular formula C45H77NO6S2Si2 and a molecular weight of 848.42 g/mol. Its IUPAC name is (2R,3R,4E,9R,10E,12E,14R,15R)-15-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-14-(methoxymethoxy)-2,4,10-trimethyl-15-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypentadeca-4,10,12-trien-1-one.

Molecular Properties

• Compound Name: (2R,3R,4E,9R,10E,12E,14R,15R)-15-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-14-(methoxymethoxy)-2,4,10-trimethyl-15-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypentadeca-4,10,12-trien-1-one
• PubChem CID: 135026633
• Molecular Formula: C45H77NO6S2Si2
• Molecular Weight: 848.42 g/mol
• Exact Mass: 847.47
• IUPAC Name: (2R,3R,4E,9R,10E,12E,14R,15R)-15-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-14-(methoxymethoxy)-2,4,10-trimethyl-15-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypentadeca-4,10,12-trien-1-one
• SMILES: CC[Si](CC)(CC)O[C@@H](/C(C)=C/CCC[C@@H](OC)/C(C)=C/C=C/[C@@H](OCOC)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1)[C@@H](C)C(=O)N1C(=S)SC[C@@H]1C(C)C
• InChI: InChI=1S/C45H77NO6S2Si2/c1-16-56(17-2,18-3)52-41(36(8)43(47)46-38(33(4)5)31-54-44(46)53)35(7)25-22-23-29-39(49-13)34(6)26-24-30-40(50-32-48-12)42(37-27-20-19-21-28-37)51-55(14,15)45(9,10)11/h19-21,24-28,30,33,36,38-42H,16-18,22-23,29,31-32H2,1-15H3/b30-24+,34-26+,35-25+/t36-,38-,39-,40-,41+,42-/m1/s1
• InChIKey: DYSLJWDGJPRWGH-BXPGJMHXSA-N
• XLogP: 12.28
• TPSA: 66.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.42
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (2R,3R,4E,9R,10E,12E,14R,15R)-15-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-14-(methoxymethoxy)-2,4,10-trimethyl-15-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypentadeca-4,10,12-trien-1-one?

The IUPAC name of (2R,3R,4E,9R,10E,12E,14R,15R)-15-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-14-(methoxymethoxy)-2,4,10-trimethyl-15-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypentadeca-4,10,12-trien-1-one (CID 135026633) is (2R,3R,4E,9R,10E,12E,14R,15R)-15-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-14-(methoxymethoxy)-2,4,10-trimethyl-15-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypentadeca-4,10,12-trien-1-one.

What is the SMILES notation for (2R,3R,4E,9R,10E,12E,14R,15R)-15-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-14-(methoxymethoxy)-2,4,10-trimethyl-15-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypentadeca-4,10,12-trien-1-one?

The canonical SMILES for (2R,3R,4E,9R,10E,12E,14R,15R)-15-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-14-(methoxymethoxy)-2,4,10-trimethyl-15-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypentadeca-4,10,12-trien-1-one is CC[Si](CC)(CC)O[C@@H](/C(C)=C/CCC[C@@H](OC)/C(C)=C/C=C/[C@@H](OCOC)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1)[C@@H](C)C(=O)N1C(=S)SC[C@@H]1C(C)C.

What is the InChIKey of (2R,3R,4E,9R,10E,12E,14R,15R)-15-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-14-(methoxymethoxy)-2,4,10-trimethyl-15-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypentadeca-4,10,12-trien-1-one?

The InChIKey is DYSLJWDGJPRWGH-BXPGJMHXSA-N. The full InChI is InChI=1S/C45H77NO6S2Si2/c1-16-56(17-2,18-3)52-41(36(8)43(47)46-38(33(4)5)31-54-44(46)53)35(7)25-22-23-29-39(49-13)34(6)26-24-30-40(50-32-48-12)42(37-27-20-19-21-28-37)51-55(14,15)45(9,10)11/h19-21,24-28,30,33,36,38-42H,16-18,22-23,29,31-32H2,1-15H3/b30-24+,34-26+,35-25+/t36-,38-,39-,40-,41+,42-/m1/s1.

What are the key properties of (2R,3R,4E,9R,10E,12E,14R,15R)-15-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-14-(methoxymethoxy)-2,4,10-trimethyl-15-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypentadeca-4,10,12-trien-1-one?

(2R,3R,4E,9R,10E,12E,14R,15R)-15-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-14-(methoxymethoxy)-2,4,10-trimethyl-15-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypentadeca-4,10,12-trien-1-one has a molecular weight of 848.42 g/mol, XLogP of 12.28, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4E,9R,10E,12E,14R,15R)-15-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-14-(methoxymethoxy)-2,4,10-trimethyl-15-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxypentadeca-4,10,12-trien-1-one is sourced from PubChem (CID 135026633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).