(2R,5R,6S,11S)-3-(benzenesulfonyl)-2-[(4R,5R,6S)-6-[(1S)-3-[tert-butyl(dimethyl)silyl]-1-methoxyprop-2-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-5,6-dimethoxy-11-(2-methoxyethoxymethoxy)-11-phenylundecan-4-ol

C46H74O11SSi — CID 134981802

About (2R,5R,6S,11S)-3-(benzenesulfonyl)-2-[(4R,5R,6S)-6-[(1S)-3-[tert-butyl(dimethyl)silyl]-1-methoxyprop-2-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-5,6-dimethoxy-11-(2-methoxyethoxymethoxy)-11-phenylundecan-4-ol

(2R,5R,6S,11S)-3-(benzenesulfonyl)-2-[(4R,5R,6S)-6-[(1S)-3-[tert-butyl(dimethyl)silyl]-1-methoxyprop-2-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-5,6-dimethoxy-11-(2-methoxyethoxymethoxy)-11-phenylundecan-4-ol (PubChem CID 134981802) has the molecular formula C46H74O11SSi and a molecular weight of 863.24 g/mol. Its IUPAC name is (2R,5R,6S,11S)-3-(benzenesulfonyl)-2-[(4R,5R,6S)-6-[(1S)-3-[tert-butyl(dimethyl)silyl]-1-methoxyprop-2-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-5,6-dimethoxy-11-(2-methoxyethoxymethoxy)-11-phenylundecan-4-ol.

Molecular Properties

• Compound Name: (2R,5R,6S,11S)-3-(benzenesulfonyl)-2-[(4R,5R,6S)-6-[(1S)-3-[tert-butyl(dimethyl)silyl]-1-methoxyprop-2-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-5,6-dimethoxy-11-(2-methoxyethoxymethoxy)-11-phenylundecan-4-ol
• PubChem CID: 134981802
• Molecular Formula: C46H74O11SSi
• Molecular Weight: 863.24 g/mol
• Exact Mass: 862.47
• IUPAC Name: (2R,5R,6S,11S)-3-(benzenesulfonyl)-2-[(4R,5R,6S)-6-[(1S)-3-[tert-butyl(dimethyl)silyl]-1-methoxyprop-2-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-5,6-dimethoxy-11-(2-methoxyethoxymethoxy)-11-phenylundecan-4-ol
• SMILES: COCCOCO[C@@H](CCCC[C@H](OC)[C@H](OC)C(O)C([C@H](C)[C@@H]1OC(C)(C)O[C@H]([C@H](C#C[Si](C)(C)C(C)(C)C)OC)[C@@H]1C)S(=O)(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C46H74O11SSi/c1-33-41(56-46(6,7)57-42(33)39(52-10)28-31-59(12,13)45(3,4)5)34(2)44(58(48,49)36-24-18-15-19-25-36)40(47)43(53-11)38(51-9)27-21-20-26-37(35-22-16-14-17-23-35)55-32-54-30-29-50-8/h14-19,22-25,33-34,37-44,47H,20-21,26-27,29-30,32H2,1-13H3/t33-,34-,37+,38+,39+,40?,41-,42+,43+,44?/m1/s1
• InChIKey: KSKUPTWYBWHDAN-ZYQRLWRSSA-N
• XLogP: 8.02
• TPSA: 128.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.24
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6S,11S)-3-(benzenesulfonyl)-2-[(4R,5R,6S)-6-[(1S)-3-[tert-butyl(dimethyl)silyl]-1-methoxyprop-2-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-5,6-dimethoxy-11-(2-methoxyethoxymethoxy)-11-phenylundecan-4-ol?

The IUPAC name of (2R,5R,6S,11S)-3-(benzenesulfonyl)-2-[(4R,5R,6S)-6-[(1S)-3-[tert-butyl(dimethyl)silyl]-1-methoxyprop-2-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-5,6-dimethoxy-11-(2-methoxyethoxymethoxy)-11-phenylundecan-4-ol (CID 134981802) is (2R,5R,6S,11S)-3-(benzenesulfonyl)-2-[(4R,5R,6S)-6-[(1S)-3-[tert-butyl(dimethyl)silyl]-1-methoxyprop-2-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-5,6-dimethoxy-11-(2-methoxyethoxymethoxy)-11-phenylundecan-4-ol.

What is the SMILES notation for (2R,5R,6S,11S)-3-(benzenesulfonyl)-2-[(4R,5R,6S)-6-[(1S)-3-[tert-butyl(dimethyl)silyl]-1-methoxyprop-2-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-5,6-dimethoxy-11-(2-methoxyethoxymethoxy)-11-phenylundecan-4-ol?

The canonical SMILES for (2R,5R,6S,11S)-3-(benzenesulfonyl)-2-[(4R,5R,6S)-6-[(1S)-3-[tert-butyl(dimethyl)silyl]-1-methoxyprop-2-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-5,6-dimethoxy-11-(2-methoxyethoxymethoxy)-11-phenylundecan-4-ol is COCCOCO[C@@H](CCCC[C@H](OC)[C@H](OC)C(O)C([C@H](C)[C@@H]1OC(C)(C)O[C@H]([C@H](C#C[Si](C)(C)C(C)(C)C)OC)[C@@H]1C)S(=O)(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of (2R,5R,6S,11S)-3-(benzenesulfonyl)-2-[(4R,5R,6S)-6-[(1S)-3-[tert-butyl(dimethyl)silyl]-1-methoxyprop-2-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-5,6-dimethoxy-11-(2-methoxyethoxymethoxy)-11-phenylundecan-4-ol?

The InChIKey is KSKUPTWYBWHDAN-ZYQRLWRSSA-N. The full InChI is InChI=1S/C46H74O11SSi/c1-33-41(56-46(6,7)57-42(33)39(52-10)28-31-59(12,13)45(3,4)5)34(2)44(58(48,49)36-24-18-15-19-25-36)40(47)43(53-11)38(51-9)27-21-20-26-37(35-22-16-14-17-23-35)55-32-54-30-29-50-8/h14-19,22-25,33-34,37-44,47H,20-21,26-27,29-30,32H2,1-13H3/t33-,34-,37+,38+,39+,40?,41-,42+,43+,44?/m1/s1.

What are the key properties of (2R,5R,6S,11S)-3-(benzenesulfonyl)-2-[(4R,5R,6S)-6-[(1S)-3-[tert-butyl(dimethyl)silyl]-1-methoxyprop-2-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-5,6-dimethoxy-11-(2-methoxyethoxymethoxy)-11-phenylundecan-4-ol?

(2R,5R,6S,11S)-3-(benzenesulfonyl)-2-[(4R,5R,6S)-6-[(1S)-3-[tert-butyl(dimethyl)silyl]-1-methoxyprop-2-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-5,6-dimethoxy-11-(2-methoxyethoxymethoxy)-11-phenylundecan-4-ol has a molecular weight of 863.24 g/mol, XLogP of 8.02, 23 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,6S,11S)-3-(benzenesulfonyl)-2-[(4R,5R,6S)-6-[(1S)-3-[tert-butyl(dimethyl)silyl]-1-methoxyprop-2-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-5,6-dimethoxy-11-(2-methoxyethoxymethoxy)-11-phenylundecan-4-ol is sourced from PubChem (CID 134981802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).