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

C39H63NO6S2Si — CID 135026632

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

(2R,3R,4E,9R,10E,12E,14R,15R)-15-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-9-methoxy-14-(methoxymethoxy)-2,4,10-trimethyl-15-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentadeca-4,10,12-trien-1-one (PubChem CID 135026632) has the molecular formula C39H63NO6S2Si and a molecular weight of 734.15 g/mol. Its IUPAC name is (2R,3R,4E,9R,10E,12E,14R,15R)-15-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-9-methoxy-14-(methoxymethoxy)-2,4,10-trimethyl-15-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentadeca-4,10,12-trien-1-one.

Molecular Properties

• Compound Name: (2R,3R,4E,9R,10E,12E,14R,15R)-15-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-9-methoxy-14-(methoxymethoxy)-2,4,10-trimethyl-15-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentadeca-4,10,12-trien-1-one
• PubChem CID: 135026632
• Molecular Formula: C39H63NO6S2Si
• Molecular Weight: 734.15 g/mol
• Exact Mass: 733.39
• IUPAC Name: (2R,3R,4E,9R,10E,12E,14R,15R)-15-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-9-methoxy-14-(methoxymethoxy)-2,4,10-trimethyl-15-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentadeca-4,10,12-trien-1-one
• SMILES: COCO[C@H](/C=C/C=C(\C)[C@@H](CCC/C=C(\C)[C@H](O)[C@@H](C)C(=O)N1C(=S)SC[C@@H]1C(C)C)OC)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C39H63NO6S2Si/c1-27(2)32-25-48-38(47)40(32)37(42)30(5)35(41)29(4)19-16-17-23-33(44-10)28(3)20-18-24-34(45-26-43-9)36(31-21-14-13-15-22-31)46-49(11,12)39(6,7)8/h13-15,18-22,24,27,30,32-36,41H,16-17,23,25-26H2,1-12H3/b24-18+,28-20+,29-19+/t30-,32-,33-,34-,35+,36-/m1/s1
• InChIKey: KXCWALJYYGAMKE-KCHIBYOBSA-N
• XLogP: 9.25
• TPSA: 77.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.15
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	1
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-3-hydroxy-9-methoxy-14-(methoxymethoxy)-2,4,10-trimethyl-15-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentadeca-4,10,12-trien-1-one?

The IUPAC name of (2R,3R,4E,9R,10E,12E,14R,15R)-15-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-9-methoxy-14-(methoxymethoxy)-2,4,10-trimethyl-15-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentadeca-4,10,12-trien-1-one (CID 135026632) is (2R,3R,4E,9R,10E,12E,14R,15R)-15-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-9-methoxy-14-(methoxymethoxy)-2,4,10-trimethyl-15-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentadeca-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-3-hydroxy-9-methoxy-14-(methoxymethoxy)-2,4,10-trimethyl-15-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentadeca-4,10,12-trien-1-one?

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

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

The InChIKey is KXCWALJYYGAMKE-KCHIBYOBSA-N. The full InChI is InChI=1S/C39H63NO6S2Si/c1-27(2)32-25-48-38(47)40(32)37(42)30(5)35(41)29(4)19-16-17-23-33(44-10)28(3)20-18-24-34(45-26-43-9)36(31-21-14-13-15-22-31)46-49(11,12)39(6,7)8/h13-15,18-22,24,27,30,32-36,41H,16-17,23,25-26H2,1-12H3/b24-18+,28-20+,29-19+/t30-,32-,33-,34-,35+,36-/m1/s1.

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

(2R,3R,4E,9R,10E,12E,14R,15R)-15-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-9-methoxy-14-(methoxymethoxy)-2,4,10-trimethyl-15-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentadeca-4,10,12-trien-1-one has a molecular weight of 734.15 g/mol, XLogP of 9.25, 19 rotatable bonds, 1 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-3-hydroxy-9-methoxy-14-(methoxymethoxy)-2,4,10-trimethyl-15-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentadeca-4,10,12-trien-1-one is sourced from PubChem (CID 135026632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).