3-[(1S,5S,7S,8S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5,8-dimethyl-3-oxo-13-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,15-dioxabicyclo[9.3.1]pentadecan-5-yl]propyl acetate

C36H66O12Si — CID 177413843

About 3-[(1S,5S,7S,8S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5,8-dimethyl-3-oxo-13-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,15-dioxabicyclo[9.3.1]pentadecan-5-yl]propyl acetate

3-[(1S,5S,7S,8S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5,8-dimethyl-3-oxo-13-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,15-dioxabicyclo[9.3.1]pentadecan-5-yl]propyl acetate (PubChem CID 177413843) has the molecular formula C36H66O12Si and a molecular weight of 719.00 g/mol. Its IUPAC name is 3-[(1S,5S,7S,8S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5,8-dimethyl-3-oxo-13-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,15-dioxabicyclo[9.3.1]pentadecan-5-yl]propyl acetate.

Molecular Properties

• Compound Name: 3-[(1S,5S,7S,8S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5,8-dimethyl-3-oxo-13-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,15-dioxabicyclo[9.3.1]pentadecan-5-yl]propyl acetate
• PubChem CID: 177413843
• Molecular Formula: C36H66O12Si
• Molecular Weight: 719.00 g/mol
• Exact Mass: 718.43
• IUPAC Name: 3-[(1S,5S,7S,8S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5,8-dimethyl-3-oxo-13-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,15-dioxabicyclo[9.3.1]pentadecan-5-yl]propyl acetate
• SMILES: CO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O[C@@H]2C[C@@H]3CC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@](C)(CCCOC(C)=O)OC(=O)C[C@](OC)(C2)O3)[C@@H]1OC
• InChI: InChI=1S/C36H66O12Si/c1-23-15-16-26-19-27(45-33-32(41-10)31(40-9)30(39-8)24(2)44-33)20-36(42-11,46-26)22-29(38)47-35(7,17-14-18-43-25(3)37)21-28(23)48-49(12,13)34(4,5)6/h23-24,26-28,30-33H,14-22H2,1-13H3/t23-,24-,26-,27+,28-,30-,31+,32+,33-,35-,36-/m0/s1
• InChIKey: LIHIMLMZWWAFBY-LCSBOXDCSA-N
• XLogP: 5.93
• TPSA: 126.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.00
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5S,7S,8S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5,8-dimethyl-3-oxo-13-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,15-dioxabicyclo[9.3.1]pentadecan-5-yl]propyl acetate?

The IUPAC name of 3-[(1S,5S,7S,8S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5,8-dimethyl-3-oxo-13-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,15-dioxabicyclo[9.3.1]pentadecan-5-yl]propyl acetate (CID 177413843) is 3-[(1S,5S,7S,8S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5,8-dimethyl-3-oxo-13-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,15-dioxabicyclo[9.3.1]pentadecan-5-yl]propyl acetate.

What is the SMILES notation for 3-[(1S,5S,7S,8S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5,8-dimethyl-3-oxo-13-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,15-dioxabicyclo[9.3.1]pentadecan-5-yl]propyl acetate?

The canonical SMILES for 3-[(1S,5S,7S,8S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5,8-dimethyl-3-oxo-13-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,15-dioxabicyclo[9.3.1]pentadecan-5-yl]propyl acetate is CO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O[C@@H]2C[C@@H]3CC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@](C)(CCCOC(C)=O)OC(=O)C[C@](OC)(C2)O3)[C@@H]1OC.

What is the InChIKey of 3-[(1S,5S,7S,8S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5,8-dimethyl-3-oxo-13-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,15-dioxabicyclo[9.3.1]pentadecan-5-yl]propyl acetate?

The InChIKey is LIHIMLMZWWAFBY-LCSBOXDCSA-N. The full InChI is InChI=1S/C36H66O12Si/c1-23-15-16-26-19-27(45-33-32(41-10)31(40-9)30(39-8)24(2)44-33)20-36(42-11,46-26)22-29(38)47-35(7,17-14-18-43-25(3)37)21-28(23)48-49(12,13)34(4,5)6/h23-24,26-28,30-33H,14-22H2,1-13H3/t23-,24-,26-,27+,28-,30-,31+,32+,33-,35-,36-/m0/s1.

What are the key properties of 3-[(1S,5S,7S,8S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5,8-dimethyl-3-oxo-13-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,15-dioxabicyclo[9.3.1]pentadecan-5-yl]propyl acetate?

3-[(1S,5S,7S,8S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5,8-dimethyl-3-oxo-13-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,15-dioxabicyclo[9.3.1]pentadecan-5-yl]propyl acetate has a molecular weight of 719.00 g/mol, XLogP of 5.93, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,5S,7S,8S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5,8-dimethyl-3-oxo-13-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,15-dioxabicyclo[9.3.1]pentadecan-5-yl]propyl acetate is sourced from PubChem (CID 177413843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).